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Information card for entry 4509906
Preview
| Coordinates | 4509906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H11 N3 O6 S2 |
|---|---|
| Calculated formula | C11 H11 N3 O6 S2 |
| Title of publication | Mechanochemical Reaction of Sulfathiazole with Carboxylic Acids: Formation of a Cocrystal, a Salt, and Coamorphous Solids |
| Authors of publication | Hu, Yun; Gniado, Katarzyna; Erxleben, Andrea; McArdle, Patrick |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 803 |
| a | 8.0392 ± 0.0006 Å |
| b | 19.9339 ± 0.001 Å |
| c | 8.636 ± 0.0003 Å |
| α | 90° |
| β | 97.715 ± 0.004° |
| γ | 90° |
| Cell volume | 1371.41 ± 0.13 Å3 |
| Cell temperature | 150.1 ± 0.1 K |
| Ambient diffraction temperature | 150.1 ± 0.1 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509906.cif |
| 179635 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509906.cif |
| 104120 | 2014-03-10 | cif/ Adding structures of 4509906 via cif-deposit CGI script. |
4509906.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.