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Information card for entry 7230751
Preview
| Coordinates | 7230751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfathiazoium hydrogen dinitrate |
|---|---|
| Chemical name | 4-(1,3-thiazol-2(3H)-ylidenesulfamoyl)anilinium nitrate nitric acid |
| Formula | C18 H21 N9 O13 S4 |
| Calculated formula | C18 H21 N9 O13 S4 |
| Title of publication | Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs |
| Authors of publication | Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 24 |
| Pages of publication | 3428 |
| a | 14.9484 ± 0.0004 Å |
| b | 8.2585 ± 0.0002 Å |
| c | 22.9621 ± 0.0006 Å |
| α | 90° |
| β | 100.818 ± 0.001° |
| γ | 90° |
| Cell volume | 2784.33 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.2 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230751.cif |
| 228890 | 2019-11-17 | cif/ Updating files of 7230749, 7230750, 7230751, 7230752, 7230753 Original log message: Adding full bibliography for 7230749--7230753.cif. |
7230751.cif |
| 208013 | 2018-05-29 | cif/ Adding structures of 7230749, 7230750, 7230751, 7230752, 7230753 via cif-deposit CGI script. |
7230751.cif |
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Users of the data should acknowledge the original authors of the
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