Chemistry › Inorganic Chemistry

Crystal structures of chemical compounds

Works Count: 50266

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This cluster of papers represents advances in chemical crystallography, focusing on topics such as crystal structure refinement, Hirshfeld surface analysis, supramolecular crystallography, crystal structure validation, and molecular packing analysis. It also covers the development of crystal database software, X-ray crystallography techniques, coordination chemistry, and crystal growth.

Keywords

Crystal Structure Refinement; Hirshfeld Surface Analysis; Supramolecular Crystallography; Crystal Structure Validation; Molecular Packing Analysis; Hydrogen Bonding Interactions; Crystal Database Software; X-Ray Crystallography; Coordination Chemistry; Crystal Growth

Alkylammonium lead halides. Part 1. Isolated PbI64− ions in (CH3NH3)4PbI6•2H2O

1987-05-01

Beverly R. Vincent , Katherine N. Robertson , T. Stanley Cameron +1 more

The yellow (CH 3 NH 3 ) 4 PbI 6 •2H 2 O(P2 1 /n, a = 10.421(3) Å, b = 11.334(2) Å, c = 10.668(2) Å, β = 91.73(2)°, … The yellow (CH 3 NH 3 ) 4 PbI 6 •2H 2 O(P2 1 /n, a = 10.421(3) Å, b = 11.334(2) Å, c = 10.668(2) Å, β = 91.73(2)°, Z = 2) contains isolated PbI 6 4− octahedra, CH 3 NH 3 + cations of two types and H 2 O molecules. The cations and the water molecules are hydrogen-bonded to form [Formula: see text] units arranged in centrosymmtric [Formula: see text] pairs; the centres of these composite units and the Pb atoms form a distorted NaCl-type lattice. The Pb—I bond lengths in the PbI 6 4− anions are compared with those in [Pb(II)I 6 ] ε complexes containing shared I atoms and the effect of the sharing on the bond lengths is discussed. A scheme is proposed for the extensive three-dimensional hydrogen bonding in the structure.

Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate

1993-11-01

G. Keresztury , S. Holly , G. Besenyei +3 more

New compounds with eulytine structure: Crystal chemistry and luminescence

1970-06-01

G. Blasse

Infrared Spectra of Complexes of L-Cysteine and Related Compounds with Zinc(II), Cadmium(II), Mercury(II), and Lead(II)1

1965-05-01

HIDEYO SHINDO , Theodore L. Brown

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInfrared Spectra of Complexes of L-Cysteine and Related Compounds with Zinc(II), Cadmium(II), Mercury(II), and Lead(II)1Hideyo Shindo and Theodore L. BrownCite this: J. Am. Chem. Soc. 1965, 87, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInfrared Spectra of Complexes of L-Cysteine and Related Compounds with Zinc(II), Cadmium(II), Mercury(II), and Lead(II)1Hideyo Shindo and Theodore L. BrownCite this: J. Am. Chem. Soc. 1965, 87, 9, 1904–1909Publication Date (Print):May 1, 1965Publication History Published online1 May 2002Published inissue 1 May 1965https://pubs.acs.org/doi/10.1021/ja01087a013https://doi.org/10.1021/ja01087a013research-articleACS PublicationsRequest reuse permissionsArticle Views2328Altmetric-Citations167LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Intramolecular hydrogen bonding and tautomerism in Schiff bases. Structure of N -(2-pyridil)-2-oxo-1-naphthylidenemethylamine

2000-06-01

Hasan Nazır , Mustafa Yıldız , Hamza Yılmaz +2 more

Crystal structure analyses of 1,4,7,10,13,16-hexaoxacyclooctadecane and its complexes with alkali thiocyanates

1974-11-15

Jack D. Dunitz , Markus Dobler , Paul Seiler +1 more

Mono- and dinuclear zinc(II) complexes of biological relevance. Crystal structures of [L2Zn](PF6)2, [L'Zn(O2CPh)2(H2O)], [L'2Zn2(.mu.-OH)2](ClO4)2, and [L'2Zn2(.mu.-OH)(.mu.-CH3CO2)2](ClO4).cntdot.H2O (L = 1,4,7-triazacyclononane, L' = 1,4,7-trimethyl-1,4,7-triazacyclononane)

1992-04-01

Phalguni Chaudhuri , Claudia Stockheim , Karl Wieghardt +5 more

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMono- and dinuclear zinc(II) complexes of biological relevance. Crystal structures of [L2Zn](PF6)2, [L'Zn(O2CPh)2(H2O)], [L'2Zn2(.mu.-OH)2](ClO4)2, and [L'2Zn2(.mu.-OH)(.mu.-CH3CO2)2](ClO4).cntdot.H2O (L = 1,4,7-triazacyclononane, L' = 1,4,7-trimethyl-1,4,7-triazacyclononane)Phalguni Chaudhuri, Claudia Stockheim, Karl Wieghardt, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMono- and dinuclear zinc(II) complexes of biological relevance. Crystal structures of [L2Zn](PF6)2, [L'Zn(O2CPh)2(H2O)], [L'2Zn2(.mu.-OH)2](ClO4)2, and [L'2Zn2(.mu.-OH)(.mu.-CH3CO2)2](ClO4).cntdot.H2O (L = 1,4,7-triazacyclononane, L' = 1,4,7-trimethyl-1,4,7-triazacyclononane)Phalguni Chaudhuri, Claudia Stockheim, Karl Wieghardt, Werner Deck, Ralf Gregorzik, Heinrich Vahrenkamp, Bernhard Nuber, and Johannes WeissCite this: Inorg. Chem. 1992, 31, 8, 1451–1457Publication Date (Print):April 1, 1992Publication History Published online1 May 2002Published inissue 1 April 1992https://pubs.acs.org/doi/10.1021/ic00034a027https://doi.org/10.1021/ic00034a027research-articleACS PublicationsRequest reuse permissionsArticle Views269Altmetric-Citations99LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-AlertscloseSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts

Evidence for Mono- and Bisdentate Boronate Complexes of Glucose in the Furanose Form. Application of 1JC-C Coupling Constants as a Structural Probe

1995-02-01

Jens Chr. Norrild , H Eggert

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEvidence for Mono- and Bisdentate Boronate Complexes of Glucose in the Furanose Form. Application of 1JC-C Coupling Constants as a Structural ProbeJens C. Norrild and Hanne EggertCite … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEvidence for Mono- and Bisdentate Boronate Complexes of Glucose in the Furanose Form. Application of 1JC-C Coupling Constants as a Structural ProbeJens C. Norrild and Hanne EggertCite this: J. Am. Chem. Soc. 1995, 117, 5, 1479–1484Publication Date (Print):February 1, 1995Publication History Published online1 May 2002Published inissue 1 February 1995https://doi.org/10.1021/ja00110a003RIGHTS & PERMISSIONSArticle Views2016Altmetric-Citations233LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (758 KB) Get e-Alerts Get e-Alerts

Vibrational spectra of carboxylato complexes—III. Trinuclear ‘basic’ acetates and formates of chromium(III), iron(III) and other transition metals

1981-01-01

M.K. Johnson , D.B. Powell , Richard D. Cannon

The nature of halogen ? halogen interactions and the crystal structure of 1,3,5,7-tetraiodoadamantane

1994-01-01

V.R. Pedireddi , D.S. Reddy , B. Satish Goud +3 more

An analysis of halogen ⋯ halogen (X ⋯ X) intermolecular interactions in crystals, using the Cambridge Structural Database (CSD). is presented. A total of 794 crystal structures yielded 1051 contacts … An analysis of halogen ⋯ halogen (X ⋯ X) intermolecular interactions in crystals, using the Cambridge Structural Database (CSD). is presented. A total of 794 crystal structures yielded 1051 contacts corresponding to symmetrical and unsymmetrical X ⋯ X interactions of the type Cl ⋯ Cl, Br ⋯ Br, I ⋯ I, Cl ⋯ F, Br ⋯ F, I ⋯ F, Br ⋯ Cl, I ⋯ Cl and I ⋯ Br. These 1051 contacts are divided mainly into two categories, type I and type II depending upon the values of the two C–X ⋯ X angles θ1and θ2around the X atoms in a fragment of the type C–X ⋯ X–C. Type I contacts are defined as those in which θ1=θ2 while type II are defined as those in which θ1≅ 90° and θ2≅ 180°. Our results indicate that as the polarisability of the X atom increases, type II contacts become more significant than type I contacts and the X ⋯ X interaction may be more nearly considered to arise from specific attractive forces between the X atoms. A number of these concepts are succinctly illustrated in the crystal structure of 1,3,5,7-tetraiodoadamantane, 1. This structure has been reported to a very limited accuracy previously and the present work reveals an unusual twinned structure for this compound wherein the geometry of the stabilising I ⋯ I interactions is retained across the twin boundary. Compound 1 is tetragonal, space group I41/a, a= b = 7.1984(7) and c= 28.582(4)Å, and Z = 4. The packing of the molecules in the crystal is controlled by I ⋯ I interactions. The supramolecular network of I ⋯ I connected molecules in crystalline 1 is closely related to that in adamantane-1,3,5,7-tetracarboxylic acid. Indeed, the stabilising nature of the I ⋯ I interactions is crucial for the crystallisation of 1 in this particular structure because otherwise, it should also have formed plastic crystals as do the analogous tetrachloro and tetrabromo derivatives.

A New Polymorph of 5-Fluorouracil Found Following Computational Crystal Structure Predictions

2005-01-07

A.T. Hulme , Sarah L. Price , Derek A. Tocher

A new polymorph of 5-fluorouracil has been obtained following a manual polymorph screen inspired by a computational crystal structure prediction search. It corresponds to the structure that was predicted to … A new polymorph of 5-fluorouracil has been obtained following a manual polymorph screen inspired by a computational crystal structure prediction search. It corresponds to the structure that was predicted to be the global minimum in lattice energy. The difficulty of crystallizing this simple structure with a rational hydrogen-bonding motif can be rationalized from the differential solvation of the functional groups.

The crystal structure of dicobalt octacarbonyl

1964-06-01

G. G. Sumner , Harold P. Klug , Leroy Alexander

The crystal structure of dicobalt octacarbonyl has been determined and refined by two cycles of three-dimensional, isotropic, least-squares calculations.The crystals are monoclinic, space group P21/m with a =6-62, b = … The crystal structure of dicobalt octacarbonyl has been determined and refined by two cycles of three-dimensional, isotropic, least-squares calculations.The crystals are monoclinic, space group P21/m with a =6-62, b = 15.59,c= 11.31 /~ and fl =90 °0' +20'.There are two pairs of crystallographically independent molecules per unit cell.The measured density was 1.87 g.cm -a.The molecular structure of Co2(CO)8 is very nearly that of Fe2(CO)9 less one bridge carbonyl group.The consequent lack of trigonal molecular symmetry results in a crystal structure which is a slightly rearranged F%(CO)9 structure.48.

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Host-guest complexation. 7. The binaphthyl structural unit in host compounds

1977-12-01

Evan P. Kyba , George W. Gokel , Feike de Jong +6 more

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTHost-guest complexation. 7. The binaphthyl structural unit in host compoundsEvan P. Kyba, George W. Gokel, Feike De Jong, Kenji Koga, Lynn R. Sousa, Merrell G. Siegel, Lester … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTHost-guest complexation. 7. The binaphthyl structural unit in host compoundsEvan P. Kyba, George W. Gokel, Feike De Jong, Kenji Koga, Lynn R. Sousa, Merrell G. Siegel, Lester Kaplan, G. Dotsevi Y. Sogah, and Donald J. CramCite this: J. Org. Chem. 1977, 42, 26, 4173–4184Publication Date (Print):December 1, 1977Publication History Published online1 May 2002Published inissue 1 December 1977https://pubs.acs.org/doi/10.1021/jo00862a001https://doi.org/10.1021/jo00862a001research-articleACS PublicationsRequest reuse permissionsArticle Views2148Altmetric-Citations223LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

409. The far-infrared spectra (190—460 cm.–1) of tetraethylammonium salts of some complex chlorides and bromides

1963-01-01

David M. Adams , J. Chatt , J. M. Davidson +1 more

D. M. Adams, J. Chatt, J. M. Davidson and J. Gerratt, J. Chem. Soc., 1963, 2189 DOI: 10.1039/JR9630002189 D. M. Adams, J. Chatt, J. M. Davidson and J. Gerratt, J. Chem. Soc., 1963, 2189 DOI: 10.1039/JR9630002189

Rectangular grid two-dimensional sheets of copper(II) bridged by both co-ordinated and hydrogen bonded 4,4′-bipyridine (4,4′-bipy) in [Cu(μ-4,4′-bipy)(H2O)2(FBF3) 2]·4,4′-bipy

1997-01-01

Alexander J. Blake , Stuart J. Hill , Peter Hubberstey +1 more

The complex [Cu(µ-4,4′-bipy)(H 2 O) 2 (FBF 3 ) 2 ]·4,4′-bipy (4,4′-bipy = 4,4′-bipyridine), in which copper atoms are linked by Cu–4,4′-bipy–Cu and Cu–OH 2 ··· 4,4′-bipy ··· H 2 … The complex [Cu(µ-4,4′-bipy)(H 2 O) 2 (FBF 3 ) 2 ]·4,4′-bipy (4,4′-bipy = 4,4′-bipyridine), in which copper atoms are linked by Cu–4,4′-bipy–Cu and Cu–OH 2 ··· 4,4′-bipy ··· H 2 O–Cu assemblies, involving co-ordinated and hydrogen bonded 4,4′-bipy, respectively, to form two-dimensional rectangular grid sheets, has been isolated and structurally characterised.

67. Structure of molecular compounds. Part X. Crystal structure of the compound of benzene with an ammonia–nickel cyanide complex

1952-01-01

J. H. Rayner , H. M. Powell

J. H. Rayner and H. M. Powell, J. Chem. Soc., 1952, 319 DOI: 10.1039/JR9520000319 J. H. Rayner and H. M. Powell, J. Chem. Soc., 1952, 319 DOI: 10.1039/JR9520000319

50. The structure of molecular compounds. Part III. Crystal structure of addition complexes of quinol with certain volatile compounds

1947-01-01

D. E. Palin , H. M. Powell

D. E. Palin and H. M. Powell, J. Chem. Soc., 1947, 208 DOI: 10.1039/JR9470000208 D. E. Palin and H. M. Powell, J. Chem. Soc., 1947, 208 DOI: 10.1039/JR9470000208

Construction of central elements in the affine Hecke algebra via nearby cycles

2001-05-01

Dennis Gaitsgory

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Komplexone XII. Die Homologen der Äthylendiamin‐tetraessigsäure und ihre Erdalkalikomplexe

1948-01-01

G. Schwarzenbach , H. Ackermann

Abstract Von den Polymethylendiamin‐tetraessigsäiuren: (HOOCCH 2 ) 2 N(CH 2 ) n N(CH 2 COOH) 2 mit n = 2, 3, 4, 5 werden die Ionisationskonstanten und die Bildungskonstanten der … Abstract Von den Polymethylendiamin‐tetraessigsäiuren: (HOOCCH 2 ) 2 N(CH 2 ) n N(CH 2 COOH) 2 mit n = 2, 3, 4, 5 werden die Ionisationskonstanten und die Bildungskonstanten der Komplexe mit Mg, Ca, Sr und Ba in O, l‐n. KCl als Lösungsmittel konstanter ionaler Stärke mitgeteilt.

Properties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental Data

1995-07-01

Janet E. Del Bene , Willis B. Person , Krystyna Szczepaniak

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTProperties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental DataJanet E. Del Bene, Willis B. … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTProperties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental DataJanet E. Del Bene, Willis B. Person, and Krystyna SzczepaniakCite this: J. Phys. Chem. 1995, 99, 27, 10705–10707Publication Date (Print):July 1, 1995Publication History Published online1 May 2002Published inissue 1 July 1995https://pubs.acs.org/doi/10.1021/j100027a005https://doi.org/10.1021/j100027a005research-articleACS PublicationsRequest reuse permissionsArticle Views2114Altmetric-Citations358LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

Coordination Properties of Tris(2-carboxyethyl)phosphine, a Newly Introduced Thiol Reductant, and Its Oxide

2003-02-19

Artur Krężel , Rafał Latajka , Grzegorz Bujacz +1 more

Acid-base properties and metal-binding abilities of tris(2-carboxyethyl)phosphine (TCEP), a newly introduced thiol group protectant, were studied in solution, using potentiometry, (1)H and (31)P NMR, and UV-vis spectroscopy, and also in … Acid-base properties and metal-binding abilities of tris(2-carboxyethyl)phosphine (TCEP), a newly introduced thiol group protectant, were studied in solution, using potentiometry, (1)H and (31)P NMR, and UV-vis spectroscopy, and also in the solid state by X-ray diffraction. Stability constants of complexes of the P-oxide of TCEP (TCEPO) were established by potentiometry. The list of metal ions studied included Ni(II), Cu(II), Zn(II), Cd(II), and Pb(II). Cu(II) catalyzed oxidation of TCEP to TCEPO. For all other systems ML complexes were found as major species at neutral pH with TCEP and TCEPO. Monoprotonated MHL species were also detected in weakly acidic conditions for all TCEP complexes and for the Pb(II) complex of TCEPO, while hydrolytic MH(-1)L complexes were found for TCEP at the weakly alkaline pH range. The NiL(4) complex was found to form at excess of TCEP. Overall, the complexes were found to be rather weak, with log beta(ML) values around 3-5 for TCEP and 1.5-2.5 for TCEPO. The phosphorus pK(a) value for TCEP, 7.68, suggests that it can be a good buffer for studies at physiological pH.

Exchange coupling in the alternating-chain compounds catena-di-.mu.-chloro-bis(4-methylpyridine)copper(II), catena-di-.mu.-bromobis(N-methylimidazole)copper(II), catena-[hexanedione)bis(thiosemicarbazonato)]copper(II), and catena-[octanedione bis (thiosemicarbazonato)]copper(II)

1981-04-01

James W. Hall , Wayne E. Marsh , Robert R. Weller +1 more

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExchange coupling in the alternating-chain compounds catena-di-.mu.-chloro-bis(4-methylpyridine)copper(II), catena-di-.mu.-bromobis(N-methylimidazole)copper(II), catena-[hexanedione)bis(thiosemicarbazonato)]copper(II), and catena-[octanedione bis (thiosemicarbazonato)]copper(II)James W. Hall, Wayne E. Marsh, Robert R. Weller, and William E. HatfieldCite this: Inorg. … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExchange coupling in the alternating-chain compounds catena-di-.mu.-chloro-bis(4-methylpyridine)copper(II), catena-di-.mu.-bromobis(N-methylimidazole)copper(II), catena-[hexanedione)bis(thiosemicarbazonato)]copper(II), and catena-[octanedione bis (thiosemicarbazonato)]copper(II)James W. Hall, Wayne E. Marsh, Robert R. Weller, and William E. HatfieldCite this: Inorg. Chem. 1981, 20, 4, 1033–1037Publication Date (Print):April 1, 1981Publication History Published online1 May 2002Published inissue 1 April 1981https://pubs.acs.org/doi/10.1021/ic50218a017https://doi.org/10.1021/ic50218a017research-articleACS PublicationsRequest reuse permissionsArticle Views965Altmetric-Citations253LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

204. Evidence for the existence of C–H⋯O hydrogen bonds in crystals

1963-01-01

D. June Sutor

The first page of this article is displayed as the abstract. The first page of this article is displayed as the abstract.

Ambidentate ligands, the schizophrenics of coordination chemistry

1990-11-01

Jay Burmeister

An improved determination of the crystal structure of hexachlorocyclotriphosphazene (phosphonitrilic chloride)

1971-01-01

G. J. Bullen

By use of X-ray diffractometer intensity data, the crystal structure of hexachlorocyclotriphosphazene, N3P3Cl6, has been refined to R 0·048 for 1222 reflexions. The phosphazene ring is almost planar but there … By use of X-ray diffractometer intensity data, the crystal structure of hexachlorocyclotriphosphazene, N3P3Cl6, has been refined to R 0·048 for 1222 reflexions. The phosphazene ring is almost planar but there are small deviations from planarity of up to 0·04 Å. The P–N bonds are all equal in length, 1·581 Å(σ 0·004–0·005 Å) and the P–Cl bond lengths range from 1·991–1·995 Å(σ 0·004–0·005 Å). The mean N–P–N angle in the ring (118·4°) is significantly smaller than the mean P–N–P angle (121·4°). There are only slight deviations from the ideal molecular symmetry D3h(m2). An analysis of the atomic thermal vibrations shows that at 25°± 2 °C the molecule is undergoing translational vibrations with root-mean-square amplitudes of 0·17–0·19 Å combined with angular oscillations about the molecular axes whose root-mean-square amplitudes are 3·4–3·6°.

The crystal structure of zinc acetate dihydrate, Zn(CH3COO)2.2H2O

1953-09-10

J. N. van Niekerk , F. R. L. Schoening , J. Talbot

3:3'-DICHLORO-4:4'-DIHYDROXYDIPHENYLMETHANE neighbour, whereas in the b direction the chlorine atom of one molecule lies near to the axis of the benzene rings of both its neighbours.It seems possible that some … 3:3'-DICHLORO-4:4'-DIHYDROXYDIPHENYLMETHANE neighbour, whereas in the b direction the chlorine atom of one molecule lies near to the axis of the benzene rings of both its neighbours.It seems possible that some polarization effect associated with this arrangement may be responsible for the orientation of the (010) cleavage plane which cuts across the network of hydrogen bonds.

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546. New heteroaromatic compounds. Part III. 2,1-Borazaro-naphthalene (1,2-dihydro-1-aza-2-boranaphthalene)

1959-01-01

Michael Dewar , R. Dietz

The first page of this article is displayed as the abstract. The first page of this article is displayed as the abstract.

The crystal structure of p-azoxyanisole

1970-02-15

W. R. Krigbaum , Yôzô Chatani , Patrick G. Barber

The stable crystalline form ofp-azoxyanisole is assigned to space group P21/a (C~h) with four molecules in the unit cell having parameters a= 15-776, b= 8.112, e= 11-018 A and b'= … The stable crystalline form ofp-azoxyanisole is assigned to space group P21/a (C~h) with four molecules in the unit cell having parameters a= 15-776, b= 8.112, e= 11-018 A and b'= 114"57 °.The crystal structure was refined by full-matrix least-squares to a final R value of 0.091 using 2507 reflections measured with a manually operated single-crystal diffractometer.The molecules are arranged in the unit cell with their long axes approximately perpendicular to the (100) plane.The angle between the normals to the two benzene rings is 22.6 °, and the -N=N-bond conformation departs from the planar trans position by approximately 4"2 ° A Refinement of the Structure of Barium Tantalum Oxide, BasTaaO,s

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Infrared Combination Frequencies in Coordination Complexes containing Nitrate Groups in various Coordination Environments. A Probe for the Metal–Nitrate Interaction

1971-06-01

Annabelle Lever , E. Mantovani , B. S. Ramaswamy

The number and relative energies of nitrate combination frequencies in the 1700–1800 cm −1 region of the infrared spectrum may be used as an aid to distinguish the various coordination … The number and relative energies of nitrate combination frequencies in the 1700–1800 cm −1 region of the infrared spectrum may be used as an aid to distinguish the various coordination modes of the nitrate group. The data also provide an excellent probe for the strength of the metal–nitrate interaction.

THE MECHANISM OF COLCHICINE INHIBITION OF MITOSIS

1965-04-01

Edwin W. Taylor

H3-colchicine of high specific activity (2.5 curies per mM) was prepared in order to study the mechanism of colchicine inhibition of mitosis in cultures of human cells, strain K.B. No … H3-colchicine of high specific activity (2.5 curies per mM) was prepared in order to study the mechanism of colchicine inhibition of mitosis in cultures of human cells, strain K.B. No direct effects on the duration of the cell cycle or macromolecular synthesis were demonstrable at a concentration of colchicine which completely inhibited mitosis. The radioactive compound was bound to the cells at a rate proportional to colchicine concentration. The binding appeared to be reversible since the radioactivity of the cells reached a maximum value for a given concentration and was slowly lost after resuspension of the cells in fresh medium. A suitable exposure to colchicine produced accumulation of metaphase-blocked mitoses after the colchicine was removed from the medium. An exposure of 6 to 8 hours at 10-7 M was sufficient to block essentially all the cells in metaphase, thus indicating that colchicine is bound to the majority of interphase cells. The data are in quantitative agreement with a mechanism involving reversible binding of colchicine to a set of cellular sites. Based on the correlation between the time of first appearance of blocked mitoses and the radioactivity per cell, it is suggested that if a critical fraction (3 to 5 per cent) of the sites are complexed, the cell is unable to form a functional mitotic spindle.

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Synthesis and vibrational spectra of some lead(II) halide adducts with O-, S-, and N-donor atom ligands

1976-11-01

I. Wharf , Thor Gramstad , R. Makhija +1 more

Lead(II) halides (PbX 2 where X = Cl, Br, and I) formed five types of adducts with monodentate (L) and bidentate (LL) ligands: PbX 2 •L, PbX 2 •2L, 2PbX … Lead(II) halides (PbX 2 where X = Cl, Br, and I) formed five types of adducts with monodentate (L) and bidentate (LL) ligands: PbX 2 •L, PbX 2 •2L, 2PbX 2 •L, PbX 2 •LL, and PbX 2 •2LL, but not all halides and ligands produced each type. Monodentate ligands were dimethylsulphoxide, N,N-dimethylacetamide, N,N-dimethylthioacetamide, thioacetamide, 2,6-dimethyl-γ-pyrone, N-methyl-2-pyridone, N-methyl-2-pyrollidinone, thiourea, pyridine, piperidine, and aniline, while bidentate ligands were ethylenediamine, tetramethylethylenediamine, 1,10-phenanthroline, and 2,2′-bipyridine. Infrared and Raman spectra are reported together with ligand vibrational frequencies shifted by coordination. Under similar experimental conditions qualitative trends in acceptor and donor abilities appeared to be PbI 2 > PbBr 2 > PbCl 2 and S-donors > O-donors, respectively.

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The conformation of six-membered rings

1978-12-01

Jan C. A. Boeyens

Structural Effects of the Lone Pair on Lead(II), and Parallels with the Coordination Geometry of Mercury(II). Does the Lone Pair on Lead(II) Form H-Bonds? Structures of the Lead(II) and Mercury(II) Complexes of the Pendant-Donor Macrocycle DOTAM (1,4,7,10-Tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane)

2004-04-02

Robert D. Hancock , Joseph H. Reibenspies , Hulisani Maumela

The synthesis and structures of [Pb(DOTAM)](ClO4)2.4.5H2O (1) and [Hg(DOTAM)](ClO4)2.0.5CH3OH.1.5H2O (2) are reported, where DOTAM is 1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane. Compound 1 is triclinic, space group P, a = 12.767(3) A, b = 13.528(2) … The synthesis and structures of [Pb(DOTAM)](ClO4)2.4.5H2O (1) and [Hg(DOTAM)](ClO4)2.0.5CH3OH.1.5H2O (2) are reported, where DOTAM is 1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane. Compound 1 is triclinic, space group P, a = 12.767(3) A, b = 13.528(2) A, c = 18.385(3) A, alpha = 101.45(2) degrees, beta = 93.32(2) degrees, gamma = 90.53(2) degrees, Z = 4, R = 0.0500. Compound 2 is monoclinic, space group Cc, a = 12.767(3) A, b = 13.528(2) A, c = 18.385(3) A, beta = 101.91(2) degrees, Z = 4, R = 0.0381. The Pb(II) ion in 1 has an average Pb-N = 2.63 A to four N-donors from the macrocyclic ring, and four O-donors (average Pb-O = 2.77 A) from the amide pendant donors of the macrocycle, with a water molecule placed with Pb-O = 3.52 A above the proposed site of the lone pair (Lp) on Pb. The Hg(II) in 2 appears to be only six-coordinate, with four Hg-N bond lengths averaging 2.44 A, and two Hg-O from pendant amide donors at 2.41 A. The other two amide donors appear to be noncoordinating, with Hg-O distances of 2.74 and 2.82 A. A water situated 3.52 A above the proposed site of the lone pair on Pb(II) in 1 is oriented in such a way that it might be thought to be forming a Pb-Lp.H-O-H hydrogen bond. It is concluded that that this is not an H-bond, but that the presence of the lone pair allows a closer approach of the hydrogens to Pb than would be true otherwise. The structural analogy in the VSEPR sense between Pb(II), which has the 5d(10)6s(2) outer electron structure, and the Hg(II) ion, which has the 5d10 structure, is examined. The tendency of Hg(II) toward linear coordination, with two short Hg-L bonds (L = ligand) at 180 degrees to each other, and other donor groups at roughly 90 degrees to this and at much longer bond distances, is paralleled by Pb(II). One of the short Hg-L bonds is replaced in the Pb(II) structures by the lone pair (Lp), which is opposite the short Pb-L bond, or in some cases 2-4 shorter Pb-L bonds.

Ligandstruktur und Komplexierung, V. Neue Kronenäther und ihre Alkalimetallion‐Komplexe

1976-05-01

Edwin Weber , Fritz Vögtle

Abstract Neue cyclische, neutrale Liganden unterschiedlicher Ringgröße und Flexibilität mit Kronenäther‐Struktur werden synthetisiert. Außer 5 Sauerstoffatomen dient eine variierte intraanulare Gruppe (Pyridinstickstoff, Pyridin‐ N ‐oxid‐Sauerstoff, OCH 3 NO 2 , … Abstract Neue cyclische, neutrale Liganden unterschiedlicher Ringgröße und Flexibilität mit Kronenäther‐Struktur werden synthetisiert. Außer 5 Sauerstoffatomen dient eine variierte intraanulare Gruppe (Pyridinstickstoff, Pyridin‐ N ‐oxid‐Sauerstoff, OCH 3 NO 2 , SOCH 3 , F) als Donorzentrum. Chirale Kronenäther entstehen durch Einbau von Sulfoxidfunktionen oder von Biphenyleinheiten. Das Komplexierungs‐und Phasentransfer‐Verhalten der neuen Liganden werden nach verschiedenen Methoden geprüft und die Ergebnisse in Abhängigkeit von der Ligandenstruktur (Stereochemie)diskutiert. Kristalline, stöchiometrisch zusammengesetzte Komplexe mit einer Reihe von Salzen mit Alkali‐, NH 4 und Erdalkalimetallionen sowie Ni 2+ , CO 2+ Ag + , Hg 2+ , Cu 2+ , Cu 2+ , Fe 2+ und Pr 3+ , Nd 3+ werden isoliert. Die Änderung der spektroskopischen Eigenschaften durch die Komplexbildung wird untersucht. Bei der Bildung des NaSCN‐Komplexes der Biphenylverbindung 6 beobachtet man im 1 H‐NMR‐Spektrum eine Aufspaltung der Benzylprotonen zum AB‐System. Einige neue schwefel‐und stickstoffhaltige Kronenäther verschiedener Ringgröße werden zu Vergleichen herangezogen.

Electron Spin Resonance in Transition Metal Chelates. II. Copper(II) Bis-Salicylaldehyde-Imine

1958-07-01

August H. Maki , Bruce R. McGarvey

The electron spin resonance at 3.2 cm has been observed for single crystals of copper(II) bis-salicylaldehyde-imine diluted to ½ mole percent with the corresponding nickel chelate. Analysis of the spectrum … The electron spin resonance at 3.2 cm has been observed for single crystals of copper(II) bis-salicylaldehyde-imine diluted to ½ mole percent with the corresponding nickel chelate. Analysis of the spectrum by methods given in the preceding article indicate that the sigma bonding and in-plane II-bonding are appreciably covalent, whereas the out-of-plane π bonding is ionic. Hyperfine interactions in addition to that resulting from the copper nucleus were observed and shown to be attributable to interactions with the nitrogen nuclei adjacent to the copper ion and with the two protons bonded to the carbon atoms directly adjacent to the nitrogen atoms. The two protons bonded directly to the nitrogen atoms do not contribute to the hyperfine interactions. Bonding information obtained from the magnitude of the hyperfine interaction due to the nitrogen nucleus agrees with that obtained from the g tensor and hyperfine interaction of the copper nucleus. In addition structural information about nickel(II) bis-salicylaldehyde-imine is obtained. The Ni-O distance is 1.92±0.07 A while the Ni-N distance is 1.94±0.05 A. The angle between these bonds is found to be 93±3°.

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Some Nitrato-Amine Nickel(II) Compounds with Monodentate and Bidentate Nitrate Ions

1965-06-01

Neil F. Curtis , Yvonne M. Curtis

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSome Nitrato-Amine Nickel(II) Compounds with Monodentate and Bidentate Nitrate IonsN. F. Curtis and Yvonne M. CurtisCite this: Inorg. Chem. 1965, 4, 6, 804–809Publication Date (Print):June 1, 1965Publication … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSome Nitrato-Amine Nickel(II) Compounds with Monodentate and Bidentate Nitrate IonsN. F. Curtis and Yvonne M. CurtisCite this: Inorg. Chem. 1965, 4, 6, 804–809Publication Date (Print):June 1, 1965Publication History Published online1 May 2002Published inissue 1 June 1965https://pubs.acs.org/doi/10.1021/ic50028a007https://doi.org/10.1021/ic50028a007research-articleACS PublicationsRequest reuse permissionsArticle Views1876Altmetric-Citations546LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

The crystal and molecular structure of<scp>D</scp>(+)-barium uridine-5'-phosphate

1965-06-01

Eli Shefter , K. N. Trueblood

The crystal structure of hydrated barium uridine-5'-phosphate has been determined by three-dimensional Patterson and Fourier syntheses.The anomalous scattering of Cu K radiation by the barium (and phosphorus) atoms made it … The crystal structure of hydrated barium uridine-5'-phosphate has been determined by three-dimensional Patterson and Fourier syntheses.The anomalous scattering of Cu K radiation by the barium (and phosphorus) atoms made it possible to confirm the absolute configuration of the molecule.The structure was refined by block diagonal least squares which made use of two unique octants of intensity data by incorporating the complex parts of the atomic scattering factors.The final R value was 9-8 O/o for 1502 hki and 1000 hkl intensity data.The geometry and absolute configuration of the molecule are in accord with previous studies on nucleotides.The barium ions lie in two independent special positions and each ion is surrounded by ten oxygen atoms.The nucleotides pack compactly, with pairs of base planes nearly parallel but only partially overlapping, and a close contact of O(1') of one molecule with the pyrimidine ring of another.The conformation about the C(5')-C(4') bond in ribose derivatives and related molecules has been considered in detail, and its bearing on nucleotide conformation discussed.A suggested hydrogenbonding scheme is illustrated.

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The crystal and molecular structure of a hydrogen-bonded complex between 1-methylthymine and 9-methyladenine

1963-09-10

Karst Hoogsteen

X-ray crystal structures of metalsaccharin complexes of general formula [M(C7H4NO3S)2(H2O)4]·2H2O, where M = Fe(II), Co(II), Ni(II) and Cu(II)

1983-01-01

S. Z. Haider , K. M. Abdul Malik , Kazi J. Ahmed +3 more

The crystal structure of cupric formate tetrahydrate, Cu(HCO2)2.4H2O

1954-07-20

Ryôiti Kiriyama , Hideko Ibamoto , Kazuya Matsuo

The crystal structure of this compound has been determined by Patterson and Fourier syntheses and refined by Fo-Fc syntheses.Each copper atom is surrounded by four oxygen atoms The crystal structure of this compound has been determined by Patterson and Fourier syntheses and refined by Fo-Fc syntheses.Each copper atom is surrounded by four oxygen atoms

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π-Electron “Donor-Acceptor” Complexes B⋅⋅⋅ClF and the Existence of the “Chlorine Bond”

1998-10-02

A. C. Legon

Does the "chlorine" bond exist? Comparison of the properties of several π-electron-donor–acceptor complexes B⋅⋅⋅ClF and B⋅⋅⋅HCl (right and far right) reveals a parallelism that suggests that a "chlorine" bond, the … Does the "chlorine" bond exist? Comparison of the properties of several π-electron-donor–acceptor complexes B⋅⋅⋅ClF and B⋅⋅⋅HCl (right and far right) reveals a parallelism that suggests that a "chlorine" bond, the analogue of a hydrogen bond, exists in B⋅⋅⋅ClF complexes.

Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas

2015-02-09

Andrzej Okuniewski , Damian Rosiak , Jarosław Chojnacki +1 more

Chiral Octupolar Metal–Organoboron NLO Frameworks with (14,3) Topology

2008-05-06

Yan Liu , Xin Xu , Fa‐Kun Zheng +1 more

Tunable NLO activity: The title compounds were efficiently assembled from the enantiopure and threefold-symmetric tris(4-pyridylduryl)borane ligand L through coordinative bonds. The Cd–organoboron framework (see picture) exhibits a significant second harmonic … Tunable NLO activity: The title compounds were efficiently assembled from the enantiopure and threefold-symmetric tris(4-pyridylduryl)borane ligand L through coordinative bonds. The Cd–organoboron framework (see picture) exhibits a significant second harmonic generation response and, more importantly, the NLO activity can be tuned by means of different encapsulated counteranions. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2008/z800586_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.

New Multidentate Ligands. VI. Chelating Tendencies of N,N′-Di(2-hydroxybenzyl)ethylenediamine-N,N′-diacetic Acid

1967-02-01

F. L. Eplattenier , Ichiro Murase , Arthur E. Martell

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTNew Multidentate Ligands. VI. Chelating Tendencies of N,N′-Di(2-hydroxybenzyl)ethylenediamine-N,N′-diacetic AcidF. L. Eplattenier, I. Murase, and A. E. MartellCite this: J. Am. Chem. Soc. 1967, 89, 4, 837–843Publication Date … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTNew Multidentate Ligands. VI. Chelating Tendencies of N,N′-Di(2-hydroxybenzyl)ethylenediamine-N,N′-diacetic AcidF. L. Eplattenier, I. Murase, and A. E. MartellCite this: J. Am. Chem. Soc. 1967, 89, 4, 837–843Publication Date (Print):February 1, 1967Publication History Published online1 May 2002Published inissue 1 February 1967https://pubs.acs.org/doi/10.1021/ja00980a019https://doi.org/10.1021/ja00980a019research-articleACS PublicationsRequest reuse permissionsArticle Views598Altmetric-Citations136LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

The Crystal Structure of Cesium Chlorocuprate, Cs2CuCl4, and the Spectrum of the Chlorocuprate Ion

1952-03-01

Lindsay Helmholz , R. F. Kruh

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Crystal Structure of Cesium Chlorocuprate, Cs2CuCl4, and the Spectrum of the Chlorocuprate IonL. Helmholz and R. F. KruhCite this: J. Am. Chem. Soc. 1952, 74, 5, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Crystal Structure of Cesium Chlorocuprate, Cs2CuCl4, and the Spectrum of the Chlorocuprate IonL. Helmholz and R. F. KruhCite this: J. Am. Chem. Soc. 1952, 74, 5, 1176–1181Publication Date (Print):March 1, 1952Publication History Published online1 May 2002Published inissue 1 March 1952https://pubs.acs.org/doi/10.1021/ja01125a012https://doi.org/10.1021/ja01125a012research-articleACS PublicationsRequest reuse permissionsArticle Views942Altmetric-Citations139LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Anion Coordination Chemistry

2011-11-14

Barbituric acids as a useful tool for the construction of coordination and supramolecular compounds

2014-01-10

Kamran T. Mahmudov⧫ , Maximilian N. Kopylovich , Abel M. Maharramov +3 more

Coordination Chemistry

2007-01-01

Klaus R. Koch

Conference (37th ICCC) was held 13-18 August 2006 at the new, centrally located Cape Town International Convention Centre in Cape Town, South Africa.This was indeed a historic occasion in the … Conference (37th ICCC) was held 13-18 August 2006 at the new, centrally located Cape Town International Convention Centre in Cape Town, South Africa.This was indeed a historic occasion in the scientific development of coordination chemistry in South Africa, as it represents the first time in the more than 50-year history of the ICCC series that such an important event was hosted on African soil.This event was the culmination of an 18-year bidding process, which started at the 26th ICCC held in Porto, Portugal, in 1988, followed by the virtually unanimous selection of Cape Town as the venue for the 37th ICCC at the Executive Planning Committee in Florence in 1998.On behalf of the local ICCC organizing committee, I am pleased to report that the 37th ICCC held in Cape Town, despite the somewhat unpredictable Cape winter weather, was by all accounts a great success, as confirmed by the many positive messages from delegates and participants we received.The 37th ICCC attracted 630 registered delegates from 57 countries across the globe, resulting in an exciting and stimulating scientific program consisting of seven plenary lectures presented by world-renowned coordination chemists A.P. de Silva (Northern Ireland, UK), P. Sadler (UK), H. M. Marques (South Africa), T. Marks (USA), R. van Eldik (Germany), D. Kurth (Germany), and R. Grubbs (USA, and 2005 Nobel

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Coordination Chemistry of the Cyanate, Thiocyanate, and Selenocyanate Ions

1975-01-01

A. Hugh Norbury

Crystal structure of (((oxido(quinolin-6-yl)methoxy)triphenyl-λ5-stibanyl)oxy)(quinolin-7-yl)methanolate

2025-06-24

Cong Guo , Yi-Zheng Cheng , Qiang Li | Zeitschrift für Kristallographie - New Crystal Structures

Abstract C 38 H 27 N 2 O 4 Sb, orthorhombic, Fdd 2 (no. 43), a = 15.5651(14) Å, b = 20.0031(18) Å, c = 20.0035(18) Å, V = 6,228.1(10) … Abstract C 38 H 27 N 2 O 4 Sb, orthorhombic, Fdd 2 (no. 43), a = 15.5651(14) Å, b = 20.0031(18) Å, c = 20.0035(18) Å, V = 6,228.1(10) Å 3 , Z = 8, R gt ( F ) = 0.0356, wR ref ( F 2 ) = 0.0881, T = 298(2) K.

Methyl 3-[(tert-butoxycarbonyl)amino]benzoate

2025-06-24

Murugesan Ponmagaram , Krishnan Saranraj , K. Muruga Poopathi Raja | IUCrData

In the extended structure of the title compound, C 13 H 17 NO 4 , molecular pairs are connected via N—H...O and C—H...O hydrogen bonds, generating inversion dimers characterized by … In the extended structure of the title compound, C 13 H 17 NO 4 , molecular pairs are connected via N—H...O and C—H...O hydrogen bonds, generating inversion dimers characterized by R 2 2 (10) graph-set motifs. These dimers further associate through N—H...O and C—H...O interactions, forming supramolecular layers lying parallel to the (104) crystallographic plane. Aromatic π–π stacking interactions and C—H...π contacts contribute to the tri-periodic supramolecular architecture.

Syntheses and structures of dinuclear zinc(II) acetate-bridged coordination compounds with the aromatic Schiff base chelators N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide and N-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide

2025-06-24

Christian S. Parry , Armando Salim Munoz Abraham , Samuel K. Kwofie +3 more | Acta Crystallographica Section E Crystallographic Communications

In the centrosymmetric title complexes, di-μ-acetato-bis({ N , N -dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn 2 (C 15 H 15 N 4 S) 2 (C 2 H 3 O 2 ) 2 ] ( … In the centrosymmetric title complexes, di-μ-acetato-bis({ N , N -dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn 2 (C 15 H 15 N 4 S) 2 (C 2 H 3 O 2 ) 2 ] ( I ), and di-μ-acetato-bis({ N -ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn 2 (C 16 H 17 N 4 S) 2 (C 2 H 3 O 2 ) 2 ] ( II ), the zinc ions are chelated by the N , N , S -tridentate ligands and bridged by pairs of acetate ions. The acetate ion in ( I ) is disordered over two orientations in a 0.756 (6):0.244 (6) ratio, leading to different zinc coordination modes for the major (5-coordinate) and minor (6-coordinate) disorder components. Geometrical indices [τ 5 = 0.32 and 0.30 for ( I ) (major component) and ( II ), respectively] suggest the zinc coordination in these phases to be distorted square pyramidal. This study forms part of our aim to discern the mechanism of metal binding in these chelators, their specificity and selectivity, and to gain insight into the role of cellular zinc in physiological processes such as infection, immunity and cancer.

The crystal structure of catena-poly[aqua-μ 2-2-nitro-benzene-1,3-dicarboxylato-κ 2 O,O′)-(1,10-phenanthroline-κ 2 N,N′)-zinc(II)], C20H13N3O7Zn

2025-06-24

W Kong , Youming Zhang , Ying Zhang | Zeitschrift für Kristallographie - New Crystal Structures

Abstract C 20 H 13 N 3 O 7 Zn, orthorhombic, Pbca (no. 61), a = 7.28990(10) Å, b = 19.6852(2) Å, c = 25.3532(3) Å, V = 3638.26(8) Å … Abstract C 20 H 13 N 3 O 7 Zn, orthorhombic, Pbca (no. 61), a = 7.28990(10) Å, b = 19.6852(2) Å, c = 25.3532(3) Å, V = 3638.26(8) Å 3 , Z = 8, R gt ( F ) = 0.0328, wR ref ( F 2 ) = 0.0924, T = 297(2) K.

Nickel(II) complexes with 2-aminomethylbenzimidazole: crystal structures and Hirshfeld surface analysis

2025-06-23

Rudolf Varga , Matúš Lištiak , Vladimír Kuchtanin +4 more | Structural Chemistry

Abstract Herein, we report the preparation and characterization of four new ionic complexes with the ligand 2-aminomethylbenzimidazole (L), namely [Ni(L) 3 ](ClO 3 ) 2 ∙H 2 O∙0.7MeOH ( 1 … Abstract Herein, we report the preparation and characterization of four new ionic complexes with the ligand 2-aminomethylbenzimidazole (L), namely [Ni(L) 3 ](ClO 3 ) 2 ∙H 2 O∙0.7MeOH ( 1 ), [Ni(L) 3 ](ClO 4 ) 2 ∙1.5H 2 O ( 2 ), [Ni(L) 3 ](NO 3 ) 2 ( 3 ), [Ni(L) 3 ](SO 3 NH 2 ) 2 ∙H 2 O ( 4 ). The structures were refined with Hirshfeld Atom Refinement (HAR), and various Hirshfeld surfaces were analysed. In all cases, three molecules of L are coordinated to the central atom in a bidentate-chelating manner, and every nickel atom adopts a pseudo-octahedral coordination geometry. The most significant contacts typically involve hydrogen bonds between the hydrogen atom of the imidazole ring and the inorganic anion or water molecules.

Supramolecular Assembly and Structural Insights of 2,4,6-triaminopyrimidinium bis(3,5-dinitrosalicylato) Diaquamagnesate(II) Dihydrate

2025-06-19

Marimuthu Sangavi , M. Mohana , Ray J. Butcher | Journal of Chemical Crystallography

Crystal structure of methyl 2-amino-3-chloro-4-methoxybenzoate, C9H10ClNO3

2025-06-17

Deyan Kong , Hongjuan Tong , Bin Liu +1 more | Zeitschrift für Kristallographie - New Crystal Structures

Abstract C 9 H 10 ClNO 3 , monoclinic, P 2 1 (no. 4), a = 10.677(2) Å, b = 4.0074(8) Å, c = 11.866(2) Å, β = 112.108(6)°, V … Abstract C 9 H 10 ClNO 3 , monoclinic, P 2 1 (no. 4), a = 10.677(2) Å, b = 4.0074(8) Å, c = 11.866(2) Å, β = 112.108(6)°, V = 470.37(17) Å 3 , Z = 2, R gt ( F ) = 0.0515 wR ref ( F 2 ) = 0.1258, T = 183 K.

Ibuprofen-based Heterocyclic Compound: Synthesis, Crystal Structure, Supramolecular Inspection by Hirshfeld Surface Analysis and Concise Computational Study

2025-06-12

Youness El Bakri , Shaaban K. Mohamed , Atazaz Ahsin +5 more | Journal of the Indian Chemical Society

Crystal Structure Analysis of 1, 4, 7-Trithia-10, 13-diazacyclopentadecane-9, 14-dione

2025-06-12

Timothy M. E. Jugovic , Christopher G. Hamaker | Journal of Chemical Crystallography

3-(N-Alkylammonium)propanesulfonate Inner Salts, A Short Series

2025-05-30

Eva R. Richman , E. Valente | Journal of Chemical Crystallography

Crystal structure of 2-(6-methoxynaphthalen-2-yl)-N-(4-morpholinophenyl)propanamide, C24H26N2O3

2025-05-22

Qing Zhang , De-dong Xue , Li-Wei Han

Abstract C 24 H 26 N 2 O 3 , monoclinic, P 2 1 / n (no. 14), a = 6.565(3) Å, b = 36.126(13) Å, c = 8.423(3) Å, … Abstract C 24 H 26 N 2 O 3 , monoclinic, P 2 1 / n (no. 14), a = 6.565(3) Å, b = 36.126(13) Å, c = 8.423(3) Å, β = 97.745(15)°, V = 1979.4(14) Å 3 , Z = 4, R gt ( F ) = 0.0329, wR ref ( F 2 ) = 0.0884, T = 100(2) K.

The crystal strucure of [2,2′-{1,2-phenylenebis [(azanylylidene)methanylylidene]}bis(4-fluorophenolato)-κ4 N,N′,O,O′] nickel(II) N, N-dimethylformamide solvate, C23H19F2N3NiO3

2025-05-22

Chao‐Jun Du , Dan-Xia Li

Abstract C 23 H 19 F 2 N 3 NiO 3 , monoclinic, P 2 1 / n (no. 14), a = 8.02480(10) Å, b = 14.7330(2) Å, c = … Abstract C 23 H 19 F 2 N 3 NiO 3 , monoclinic, P 2 1 / n (no. 14), a = 8.02480(10) Å, b = 14.7330(2) Å, c = 17.5645(3) Å, β = 91.6160(10)°, V = 2075.81(5) Å 3 , Z = 4, R gt ( F ) = 0.0456, wR ref ( F 2 ) = 0.1392, T = 293(2) K.

Crystal structure of 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid dimethyl sulfoxide monosolvate, C4H2N3O4⋅C2H6OS

2025-05-22

Ana Radović , Gerald Giester , Zoran D. Tomić +2 more

Abstract C 4 H 2 N 3 O 4 ⋅C 2 H 6 OS, monoclinic, P 2 1 / c (no. 14), a = 6.8751(6) Å, b = 11.0506(10) Å, … Abstract C 4 H 2 N 3 O 4 ⋅C 2 H 6 OS, monoclinic, P 2 1 / c (no. 14), a = 6.8751(6) Å, b = 11.0506(10) Å, c = 14.0569(12) Å, β = 97.355(3)°, V = 1059.17(16) Å 3 , Z = 4, R gt ( F ) = 0.0271, wR ref ( F 2 ) = 0.0664, T = 200 K.

The crystal structure of catena-poly(bis(μ 2-chlorido)- (μ 2-4′-(pyridin-4-yl)-2,2′:6′,2″-terpyridine–N′, N″, N‴:N″″) -chlorido-dicopper(I,II)) monohydrate, C20H16N4OCl3Cu2

2025-05-22

Yu-Qing Wang , Xiaojie Gong , Lin‐Hua Xie +1 more

Abstract C 20 H 16 N 4 OCl 3 Cu 2 , triclinic, <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mi>P</m:mi> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> $P\overline{1}$ (no. 2), a = … Abstract C 20 H 16 N 4 OCl 3 Cu 2 , triclinic, <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mi>P</m:mi> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> $P\overline{1}$ (no. 2), a = 8.2232(13) Å, b = 10.8897(18) Å, c = 11.3838(19) Å, α = 93.394(5) ∘ , β = 94.248(5) ∘ , γ = 91.588(5) ∘ , V = 1013.6(3) Å 3 , Z = 2, R gt ( F ) = 0.0445, w R ref ( F 2 ) = 0.1203, T = 273 K.

The crystal structure of methyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C20H21Cl2NO3

2025-05-22

Zhiqiang Wang , Min Li

Abstract C 20 H 21 Cl 2 NO 3 , orthorhombic, Pbca (no. 61), a = 14.938(3) Å, b = 13.224(3) Å, c = 18.753(4) Å, V = 3704.3(12) Å … Abstract C 20 H 21 Cl 2 NO 3 , orthorhombic, Pbca (no. 61), a = 14.938(3) Å, b = 13.224(3) Å, c = 18.753(4) Å, V = 3704.3(12) Å 3 , Z = 8, R gt ( F ) = 0.0462, wR ref ( F 2 ) = 0.1435, T = 296(2) K.

The crystal structure of (E)–N-(4-chlorobenzylidene)(4-chlorophenyl)methanamine, C14H11Cl2N

2025-05-22

Hui Kong , Yangling Ji , Shouwen Jin +1 more

Abstract C 14 H 11 Cl 2 N, orthorhombic, Pbca , a = 14.5131(13) Å, b = 5.9090(5) Å, c = 29.470(3) Å, V = 2527.3(4) Å 3 , Z … Abstract C 14 H 11 Cl 2 N, orthorhombic, Pbca , a = 14.5131(13) Å, b = 5.9090(5) Å, c = 29.470(3) Å, V = 2527.3(4) Å 3 , Z = 8, R gt ( F ) = 0.0825, wR ref ( F 2 ) = 0.1401, T = 298 K.

Syntheses and structures of 1-[2,2-dichloro-1-hydroxy-3-(4-methylphenyl)-3-oxopropyl]urea and 1-[2,2-dichloro-3-(4-fluorophenyl)-1-hydroxy-3-oxopropyl]urea

2025-05-20

Firudin I. Guseinov , Tuncer Hökelek , Ksenia A. Afanaseva +4 more

The title compounds, C 10 H 9 Cl 2 FN 2 O 3 , ( I ), and C 11 H 12 Cl 2 N 2 O 3 , ( … The title compounds, C 10 H 9 Cl 2 FN 2 O 3 , ( I ), and C 11 H 12 Cl 2 N 2 O 3 , ( II ), are α,α-dihalo-β-diketone urea derivatives, which contain 4-fluorophenyl and p -tolyl groups, respectively. The conformation about the C O —C Cl2 —C O —N u (O = keto, Cl2 = dichloro, u = urea) bond is anti in ( I ) and gauche in ( II ). In the crystals of both compounds, O—H...O hydrogen bonds generate inversion dimers and the dimers are linked into (100) layers by N—H...O hydrogen bonds. The Hirshfeld surface analyses of the crystal structures indicate that the most important contributions for the crystal packings are from H...O/O...H (22.3%), H...H (20.9%), H...Cl/Cl...H (15.6%) and H...C/C...H (10.3%) for (I) and H...H (31.7%), H...O/O...H (25.1%), H...Cl/Cl...H (21.1%) and H...C/C...H (9.5%) for (II).

Half-Sandwich Ruthenium and Osmium Complexes with Hydrazinocurcuminoid-like Ligands

2025-05-16

Noemi Pagliaricci , Riccardo Pettinari , F. Marchetti +7 more

Crystal structure of chloromethyl 2-[2-(2,6-dichlorophenylamino)phenyl]acetate

2025-05-13

Tobias Keydel , Siva Sankar Murthy Bandaru , Lukas Schulig +2 more

The title compound, C 15 H 15 Cl 3 NO 2 , was synthesized from diclofenac and chloromethyl chlorosulfate under phase-transfer conditions, and crystallizes in the monoclinic space group P … The title compound, C 15 H 15 Cl 3 NO 2 , was synthesized from diclofenac and chloromethyl chlorosulfate under phase-transfer conditions, and crystallizes in the monoclinic space group P 2 1 / c . As a result of steric strain, the two adjacent aromatic six-membered rings cannot be co-planar, while the terminal ring on one side of the molecule and the methyl acetate moiety atoms on the other reside roughly in the same plane. The angle between the planes of the two aromatic rings is rather wide at 64.27 (8)°. The crystal is tightly packed and consolidated by a large number and notable range of intermolecular contacts, including relatively strong classical hydrogen bonds but also halogen bonds and even short contacts between chlorine atoms and π-bonds. The intermolecular interactions were further analysed using DFT methods, the results of which are discussed in comparison to the experimental X-ray data.

Bis(μ-thiosemicarbazide-κ3 N 1,S:S;κ3 S:N 1,S)bis[(dimethylformamide-κO)(thiosemicarbazide-κ2 N 1,S)cadmium(II)] tetrakis(2,4,6-trinitrophenolate): synthesis, crystal structure and Hirshfeld surface analysis

2025-05-13

R. Santhakumaria , K. Ramamurthi , Manpreet Kaur +3 more

In the title complex salt, [Cd 2 (C 3 H 7 NO) 2 (CH 5 N 3 S) 4 ](C 6 H 2 N 3 O 7 ) 4 , … In the title complex salt, [Cd 2 (C 3 H 7 NO) 2 (CH 5 N 3 S) 4 ](C 6 H 2 N 3 O 7 ) 4 , ( I ), the binuclear cation is located about a crystallographic center of symmetry. The asymmetric unit of the complex cation is composed of two bidentate thiosemicarbazide ligands and one molecule of dimethylformamide coordinated to a cadmium(II) atom. The S atom of one of the thiosemicarbazide ligands bridges the cadmium atoms about the inversion center. The positive charge of the complex is balanced by picrate anions. In the crystal, the cation is linked to the picrate anions by side-by-side bifurcated N—H...(O,O) hydrogen bonds in which the central O atom acts as a double acceptor for two such bonds, enclosing R 1 2 (6) and R 2 1 (6) ring motifs. In the crystal, further N—H...O hydrogen bonds link the various units to form slabs lying parallel to the (001) plane and the slabs are linked by C—H...O hydrogen bonds, thereby forming a three-dimensional network.

Synthesis and structure of (E)-3,4,5-trihydroxy-N′-(3,4,5-trimethoxybenzylidene)benzohydrazide monohydrate

2025-05-13

Mamadou Lo , Bineta Sene , Adji Fatou Fall Pouye +3 more

In the structure of the title compound, C 17 H 18 N 2 O 7 ·H 2 O, hydrogen bonds link three molecules to the water molecule. Additional hydrogen-bonding interactions … In the structure of the title compound, C 17 H 18 N 2 O 7 ·H 2 O, hydrogen bonds link three molecules to the water molecule. Additional hydrogen-bonding interactions connect two molecules via the amide nitrogen donor and two methoxy oxygen acceptors. This three-dimensional hydrogen-bond network has no particular directionality, and a slight disorder of two methoxy groups is observed. According to force-field calculations, weaker but more extended van der Waals interactions show a larger stabilization effect than the hydrogen-bond interactions, while hydrogen-bond analysis suggests that polymorphs of the compound may be found in the future.

Some thioether-ketones and their related derivatives

2025-05-13

Molly A. O'Connor , Anna V. Pavlishchuk , Ray J. Butcher +2 more

Structural characteristics are reported for two thioether–ketones, Dtdpe and Mtdp [2-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}sulfanyl)-1-phenylethan-1-one, C 18 H 18 O 2 S 2 , and 2-[(2-oxo-2-phenylethyl)sulfanyl]-1-phenylethan-1-one, C 16 H 14 O 2 S], and … Structural characteristics are reported for two thioether–ketones, Dtdpe and Mtdp [2-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}sulfanyl)-1-phenylethan-1-one, C 18 H 18 O 2 S 2 , and 2-[(2-oxo-2-phenylethyl)sulfanyl]-1-phenylethan-1-one, C 16 H 14 O 2 S], and for related derivatives, the bis(pyridylhydrazones) Dhpk and Prpsb [2-((2 E )-2-{(2 Z )-2-phenyl-2-[2-(pyridin-2-yl)hydrazin-1-ylidene]ethylidene}hydrazin-1-yl)pyridine, C 18 H 16 N 6 , and 2-[(2 Z ,12 Z )-3,12-diphenyl-14-(pyridin-2-yl)-5,10-dithia-1,2,13,14-tetraazatetradeca-2,12-dien-1-yl]pyridine, C 30 H 32 N 6 S 2 ], as well as for the macrocyclic thiocarbohydrazide derivative Ctrsp [(3 E ,8 Z )-3,9-dimethyl-1,11-dithia-4,5,7,8-tetraazacyclotetradeca-3,8-diene-6-thione, C 10 H 18 N 4 S 3 ]. Three of the five compounds exhibit conformational enantiomerism in the solid state. The occurrence of intra- and intermolecular hydrogen bonding is commented upon through quantum mechanical (DFT) calculations. Weak C—H...S interactions are noted, while stronger N—H...N and N—H...S hydrogen bridges are delineated.

Crystal structure and Hirshfeld-surface analysis of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

2025-05-12

Thaluru M. Mohan Kumar , B.L. Bhaskar , P. Bhavya +4 more

The title compound, C 11 H 11 FOS 2 , is a fluorinated chalcone derivative with potential applications in medicinal chemistry and functional materials. The molecular structure includes a planar … The title compound, C 11 H 11 FOS 2 , is a fluorinated chalcone derivative with potential applications in medicinal chemistry and functional materials. The molecular structure includes a planar 4-fluorophenyl ring linked by a carbonyl group and an ethenyl spacer to an approximately planar bis(methylsulfanyl) moiety (r.m.s. deviations from planarity are 0.0106 and 0.0315 Å, respectively). These planar groups are twisted relative to each other, subtending a dihedral angle of 32.23 (4)°. The crystal packing lacks classical hydrogen bonds or aromatic π-stacking, but molecules are connected through weaker C—H...O and C—H...S contacts into layers parallel to the ab plane and tapes extending along the b -axis direction. The 4-fluorophenyl groups on adjacent tapes interdigitate. Hirshfeld surface analysis shows that the majority (>90%) of intermolecular contacts involve hydrogen atoms.

Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of cadmium nitrate with 2-aminobenzoxazole

2025-05-09

Surayyo Razzoqova , Yodgor Ruzimov , Akobir Toshov +4 more

A coordination complex of cadmium nitrate [Cd(NO 3 ) 2 ] with 2-aminobenzaxole (2AB; C 7 H 6 N 2 O), namely, tetrakis(2-aminobenzoxazole-κ N 1 )bis(nitrato-κ O )cadmium(II), [Cd(NO 3 … A coordination complex of cadmium nitrate [Cd(NO 3 ) 2 ] with 2-aminobenzaxole (2AB; C 7 H 6 N 2 O), namely, tetrakis(2-aminobenzoxazole-κ N 1 )bis(nitrato-κ O )cadmium(II), [Cd(NO 3 ) 2 (2AB) 4 ], has been synthesized from ethanol solutions of Cd(NO 3 ) 2 ·H 2 O and 2AB. The asymmetric unit comprises half a molecule of [Cd(NO 3 ) 2 (2AB) 4 ], with the Cd II atom positioned on a twofold rotation axis. In the completed molecular complex, four 2AB ligands and two nitrate anions each coordinate monodentately to the Cd II atom, leading to a distorted octahedral coordination environment. The crystal structure of [Cd(NO 3 ) 2 (2AB) 4 ] exhibits several N—H...O interactions, resulting in the formation of a layered assembly parallel to (001). Hishfeld surface analysis was used to quantify the intermolecular interactions.

Crystal structure and Hirshfeld surface analysis of (E)-2-cyano-N′-(3,4,5-trimethoxybenzylidene)acetohydrazide

2025-05-09

Subramani Maheswari , S. Senthilkumar , Sivashanmugam Selvanayagam

In the title compound, C 13 H 15 N 3 O 4 , the 2-cyano- N ′-methylideneacetohydrazide moiety and the trimethoxy phenol ring form a dihedral angle of 13.8 (1)°. … In the title compound, C 13 H 15 N 3 O 4 , the 2-cyano- N ′-methylideneacetohydrazide moiety and the trimethoxy phenol ring form a dihedral angle of 13.8 (1)°. Intermolecular N—H...O and C—H...O hydrogen bonds are observed. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H...H interactions contribute most to the crystal packing (38.3%).

The crystal structure of 2-acetylpyridine-ortho-fluoro-phenylhydrazone, C14H12FN3O

2025-05-07

Qutaiba Abu‐Salem , Haitham H. Al-Sa’doni , Helmar Görls

Abstract C 14 H 12 FN 3 O, monoclinic, P 2 1 / n (no. 14), a = 7.4339(2) Å, b = 19.1864(5) Å, c = 8.6861(3) Å, β = … Abstract C 14 H 12 FN 3 O, monoclinic, P 2 1 / n (no. 14), a = 7.4339(2) Å, b = 19.1864(5) Å, c = 8.6861(3) Å, β = 105.705(1)°, V = 1192.65(6) Å 3 , Z = 4, R gt ( F ) = 0.0367, wR ref ( F 2 ) = 0.0486, T = 133(2) K.

The crystal structure of 4-(bis(2-chloroethyl)amino)-2-hydroxybenzaldehyde, C11H13Cl2NO2

2025-05-05

Xu Zhang , Zhenyu Zuo , Lei Chen +1 more

Abstract C 11 H 13 Cl 2 NO 2 , triclinic, space group <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mi mathvariant="normal">P</m:mi> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> $\mathrm{P}\overline{1}$ , a = … Abstract C 11 H 13 Cl 2 NO 2 , triclinic, space group <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mi mathvariant="normal">P</m:mi> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> $\mathrm{P}\overline{1}$ , a = 7.2061(4) Å, b = 9.5043(5) Å, c = 9.9747(6) Å, α = 70.249(2)°, β = 70.258(2)°, γ = 80.755(2)°, V = 604.34(6) Å 3 , Z = 2, R gt (F) = 0.0401, wR ref (F2) = 0.1125, T = 293 K.

N,N′-[Oxybis(benzene-4,1-diyl)]diacetamide

2025-05-02

Rao M. Uppu , Ogad A. Agu , S.A. Babu +2 more

In the title compound, C 16 H 16 N 2 O 3 , the phenyl groups are twisted away from coplanarity with the ether linkage, forming a dihedral angle of … In the title compound, C 16 H 16 N 2 O 3 , the phenyl groups are twisted away from coplanarity with the ether linkage, forming a dihedral angle of 59.49 (4)° with each other. The ether oxygen atom lies somewhat out of both phenyl planes, by 0.066 (2) and 0.097 (2) Å. The acetamide substituents have quite different conformations with respect to the phenyl groups on either side of the molecule. On one side, the C—C—N—C torsion angle is 21.0 (2)°, while on the other side it is 76.4 (2)°. In the crystal, the acetamide N—H groups form intermolecular N—H...O hydrogen bonds to acetamide O atom, with both NH groups donating to the same molecule. Thus, ladder-like chains exist in the [101] direction. One of the methyl groups has its H atoms disordered into two orientations, and the crystal chosen for data collection was found to be twinned.

Bis[5-(anthracen-9-ylmethyl)-1,5,9-triazacyclododecan-1-ium] tetrachloridozincate

2025-05-02

Yoshimi Ichimaru , Koichi Kato , Wanchun Jin +2 more

A crystalline salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was prepared, (C 24 H 32 N 3 ) 2 [ZnCl 4 ], and its crystal structure was … A crystalline salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was prepared, (C 24 H 32 N 3 ) 2 [ZnCl 4 ], and its crystal structure was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitrogen atoms engaged in intramolecular hydrogen bonding with other nitrogen atoms within the macrocyclic ring. In the crystal, the pendant anthracene groups participated in intermolecular π–π and C—H...π interactions, contributing to crystal cohesion.

Synthesis, crystal structure and Hirshfeld surface analysis of 1,1′-[oxybis(ethane-2,1-diyl)]bis(2-methylsulfanyl-1H-benzo[d]imidazole)

2025-05-02

Ahmed Moussaif , Lhoussaine El Ghayati , Camille Kalonji Mubengayi +4 more

The asymmetric unit of the title compound, C 20 H 22 N 4 OS 2 , consists of two independent molecules, one of which is disordered. In each molecule, the … The asymmetric unit of the title compound, C 20 H 22 N 4 OS 2 , consists of two independent molecules, one of which is disordered. In each molecule, the mean planes of the terminal benzimidazole moieties are inclined to one another by about 68°. In the crystal, tetramolecular strands are generated by C—H...N hydrogen bonds and C—H...π(ring) interactions and are linked by C—H...π(ring) and π-stacking interactions.

Synthesis and structural characterization of the dichloride complex formed by carboxy-functionalized Cu(diazacyclam)2+ cation and its heterometallic coordination polymer with CdCl2

2025-05-02

Liudmyla V. Tsymbal , Irina L. Andriichuk , Alexandru‐Constantin Stoica +1 more

The asymmetric unit of the complex [3,10-bis(3-carboxypropyl)-1,3,5,8,10,12-hexaazacyclotetradecane-κ 4 N 1 , N 5 , N 8 , N 12 ]dichloridocopper(II), [CuCl 2 (C 16 H 34 N 6 O 4 … The asymmetric unit of the complex [3,10-bis(3-carboxypropyl)-1,3,5,8,10,12-hexaazacyclotetradecane-κ 4 N 1 , N 5 , N 8 , N 12 ]dichloridocopper(II), [CuCl 2 (C 16 H 34 N 6 O 4 )] or [Cu(H 2 L )Cl 2 ] ( I ), consists of a centrosymmetric macrocyclic Cu II dication and a chloride anion. The components of the heterometallic compound poly[[aqua[μ 3 -3,10-bis(3-carboxypropyl)-1,3,5,8,10,12-hexaazacyclotetradecane-κ 4 N 1 , N 5 , N 8 , N 12 :κ 2 O , O ′:κ 2 O ′′, O ′′′]-μ-chlorido-copper(II)cadmium(II] 1.25-hydrate], {[CuCd(C 16 H 32 N 6 O 4 )Cl 2 (H 2 O)]·1.25H 2 O} n or {[CuCd( L )(H 2 O)Cl 2 ]·1.25H 2 O} n ( II ) are [Cu( L )(H 2 O)] moieties coordinated to CdCl 2 units via the deprotonated carboxylic groups of the macrocycle, and four water molecules of crystallization with partial occupancies. In each compound, the Cu II ion coordinates in the equatorial plane by the four secondary N atoms of the macrocyclic ligand, which adopts the most energetically stable trans -III conformation, and two mutually trans axial ligands in tetragonally elongated trans -CuN 4 Cl 2 and trans -CuN 4 (H 2 O)Cl octahedral geometries in I and II , respectively. The coordination environment of the Cd II ion in II is a CdO 4 Cl 2 distorted octahedron formed by two bidentately coordinated deprotonated carboxylic groups of different macrocycles and two chloride anions, one of which displays a μ 2 -bridging function between the Cu II and Cd II ions. The extended structures of both complexes are distinctly lamellar. In particular, due to hydrogen–bonding interactions with participation of carboxylic groups, chloride atoms and secondary amino groups of the macrocycle, the electro-neutral molecules in crystal of I are arranged in chains running in the [101] direction; hydrogen bonding between the chains leads to layers parallel to the (101) plane. In crystal of II , polymeric chains running along the [101] direction are joined into layers parallel to the (10 1 ) plane via formation of Cu—Cl bonds and interchain hydrogen bonds. There are no hydrogen-bonding interactions between the layers and the three-dimensional structure of II is based on the weak C—H...O and C—H...Cl contacts.

2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxospiro[indoline-3,4′-pyran]-3′-carbonitrile

2025-05-02

Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev +2 more

In the title compound, C 21 H 14 BrN 3 O 3 , the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the … In the title compound, C 21 H 14 BrN 3 O 3 , the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H...O and N—H...N hydrogen bonds link the molecules, enclosing R 2 2 (8) and R 2 2 (12) ring motifs, into (001) sheets.

Crystal Structure, Hirshfeld Surface Analysis, Thermal Behavior and Spectroscopic Investigations (FT-IR and CP-MAS NMR)) of a New Organosulfate, [C6H22N4]4+(SO42−)(HSO4−)2

2025-05-01

Maroua Arbi , M. Wojtaś , Chérif Ben Nasr +1 more

Synthesis, structure characterization, Hirshfeld surface analysis, thermal, and antibacterial properties of 2-nitrobenzylpyridinium tetrachlorocuprate(II)

2025-04-29

Yuan Zheng , Chun‐Lin Ni

The crystal structure of 4-chloro-1H-pyrazole-3-carboxylic acid, C4H3ClN2O2

2025-04-29

Dao-Hang Du , Shi-Hong Zhu , Chao Feng +5 more

Abstract C 4 H 3 ClN 2 O 2 , monoclinic, C 2/ c (no. 15), a = 25.4370(17) Å, b = 6.9155(5) Å, c = 13.0629(7) Å, β = … Abstract C 4 H 3 ClN 2 O 2 , monoclinic, C 2/ c (no. 15), a = 25.4370(17) Å, b = 6.9155(5) Å, c = 13.0629(7) Å, β = 110.558 (6)°, V = 2151.6 (3) Å 3 , Z = 16, R gt ( F ) = 0.0552, w R ref ( F 2 ) = 0.2177, T = 293 K.