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Information card for entry 1519742
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Coordinates | 1519742.cif |
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Formula | C9 H9 N3 O2 S2 |
---|---|
Calculated formula | C9 H9 N3 O2 S2 |
SMILES | S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1 |
Title of publication | 4-Amino-N-thiazol-2-ylidenebenzene-sulfonamide (form V) |
Authors of publication | Bingham, Ann E.; Hughes, David S.; Threlfall, Terence L.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2004 |
Pages of publication | 399 |
a | 10.774 ± 0.001 Å |
b | 8.467 ± 0.001 Å |
c | 11.367 ± 0.001 Å |
α | 90° |
β | 91.65 ± 0.01° |
γ | 90° |
Cell volume | 1036.51 ± 0.18 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0555 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.0959 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
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 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1519742.cif |
136961 | 2015-05-19 | cif/ Adding structures of 1519742 via cif-deposit CGI script. |
1519742.cif |
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Users of the data should acknowledge the original authors of the
structural data.