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Information card for entry 7245302
Preview
| Coordinates | 7245302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 N4 O5 S |
|---|---|
| Calculated formula | C12 H12 N4 O5 S |
| SMILES | S1(=O)(=O)NC(=O)c2c1cccc2.O=N(=O)c1n(c(nc1)C)C |
| Title of publication | Profoundly improved photostability of dimetronidazole by cocrystallization |
| Authors of publication | Hao, Xinghui; Li, Jinhui; Wang, Chenguang; Zhao, Xinghua; He, Xin; Sun, Changquan Calvin |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 6.8068 ± 0.0001 Å |
| b | 7.989 ± 0.0002 Å |
| c | 25.3855 ± 0.0004 Å |
| α | 90° |
| β | 96.693 ± 0.002° |
| γ | 90° |
| Cell volume | 1371.04 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277224 (current) | 2022-08-13 | cif/ Adding structures of 7245302 via cif-deposit CGI script. |
7245302.cif |
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