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Information card for entry 4513270
Preview
| Coordinates | 4513270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfamethizole-adipic acid cocrystal |
|---|---|
| Chemical name | 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-hexane-1,6-dioic acid |
| Formula | C12 H15 N4 O4 S2 |
| Calculated formula | C12 H15 N4 O4 S2 |
| Title of publication | Novel Synthons in Sulfamethizole Cocrystals: Structure–Property Relations and Solubility |
| Authors of publication | Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3498 |
| a | 7.9915 ± 0.0004 Å |
| b | 21.6918 ± 0.0008 Å |
| c | 8.5756 ± 0.0004 Å |
| α | 90° |
| β | 95.737 ± 0.004° |
| γ | 90° |
| Cell volume | 1479.13 ± 0.12 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4513270.cif |
| 140063 | 2015-07-05 | cif/ Updating files of 4513267, 4513268, 4513269, 4513270, 4513271, 4513272, 4513273 Original log message: Adding full bibliography for 4513267--4513273.cif. |
4513270.cif |
| 139509 | 2015-06-24 | cif/ Adding structures of 4513270 via cif-deposit CGI script. |
4513270.cif |
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Users of the data should acknowledge the original authors of the
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