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Information card for entry 7117954
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Coordinates | 7117954.cif |
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Original paper (by DOI) | HTML |
Common name | Sulfonamide benzoic acid; 2pyridone form III |
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Chemical name | Sulfonamide benzoic acid; 2pyridone form III |
Formula | C12 H12 N2 O5 S |
Calculated formula | C12 H12 N2 O5 S |
SMILES | S(=O)(=O)(c1ccc(C(=O)O)cc1)N.O=c1[nH]cccc1 |
Title of publication | Multicomponent ternary cocrystals of the sulfonamide group with pyridine-amides and lactams |
Authors of publication | Geetha Bolla; Ashwini Nangia |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 15578 |
a | 8.464 ± 0.003 Å |
b | 9.721 ± 0.003 Å |
c | 16.137 ± 0.005 Å |
α | 90° |
β | 100.001 ± 0.005° |
γ | 90° |
Cell volume | 1307.6 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0591 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.1332 |
Weighted residual factors for all reflections included in the refinement | 0.1438 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117954.cif |
169191 | 2015-10-20 | cif/ Adding structures of 7117951, 7117952, 7117953, 7117954, 7117955, 7117956, 7117957, 7117958, 7117959, 7117960, 7117961, 7117962, 7117963, 7117964, 7117965 via cif-deposit CGI script. |
7117954.cif |
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Users of the data should acknowledge the original authors of the
structural data.