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Information card for entry 4510053
Preview
| Coordinates | 4510053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 N3 O2 S2 |
|---|---|
| Calculated formula | C9 H9 N3 O2 S2 |
| SMILES | S(=O)([O-])(=Nc1scc[nH+]1)c1ccc(N)cc1 |
| Title of publication | Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole. |
| Authors of publication | Sovago, Ioana; Gutmann, Matthias J; Hill, J Grant; Senn, Hans Martin; Thomas, Lynne H; Wilson, Chick C; Farrugia, Louis J |
| Journal of publication | Crystal growth & design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1227 - 1239 |
| a | 10.7891 ± 0.0002 Å |
| b | 8.4836 ± 0.0001 Å |
| c | 11.3978 ± 0.0002 Å |
| α | 90° |
| β | 91.643 ± 0.001° |
| γ | 90° |
| Cell volume | 1042.82 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0724 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.42 Å |
| Diffraction radiation type | neutrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510053.cif |
| 179647 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00. |
4510053.cif |
| 110458 | 2014-04-19 | cif/ Updating files of 4510053 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-29779/cifs/4510053.cif. |
4510053.cif |
| 106295 | 2014-03-15 | cif/ Adding structures of 4510043, 4510044, 4510045, 4510046, 4510047, 4510048, 4510049, 4510050, 4510051, 4510052, 4510053 via cif-deposit CGI script. |
4510053.cif |
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Users of the data should acknowledge the original authors of the
structural data.