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Information card for entry 7224522
Preview
| Coordinates | 7224522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H19 N5 O5 S2 |
|---|---|
| Calculated formula | C19 H19 N5 O5 S2 |
| SMILES | S(=O)([O-])(=Nc1nc(cc([nH+]1)C)C)c1ccc(N)cc1.S1(=O)(=O)NC(=O)c2c1cccc2 |
| Title of publication | Pharmaceutical Crystalline Complexes of Sulfamethazine with Saccharin: Same Interaction Site but Different Ionization States |
| Authors of publication | Fu, Xue; Li, Jianhui; Wang, Lianyan; Wu, Bing; Xu, Xu; Deng, Zongwu; Zhang, Hailu |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 8.0729 ± 0.0003 Å |
| b | 17.6015 ± 0.0007 Å |
| c | 14.4311 ± 0.0006 Å |
| α | 90° |
| β | 104.488 ± 0.004° |
| γ | 90° |
| Cell volume | 1985.38 ± 0.14 Å3 |
| Cell temperature | 220 ± 0.1 K |
| Ambient diffraction temperature | 220 ± 0.1 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177653 (current) | 2016-03-05 | cif/ Adding structures of 7224522, 7224523 via cif-deposit CGI script. |
7224522.cif |
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Users of the data should acknowledge the original authors of the
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