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Information card for entry 7239880
Preview
| Coordinates | 7239880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H15 N3 O6 |
|---|---|
| Calculated formula | C12 H15 N3 O6 |
| Title of publication | Color tuning of an active pharmaceutical ingredient through cocrystallization: a case study of a metronidazole–pyrogallol cocrystal |
| Authors of publication | Zheng, Kang; Gao, Sijia; Chen, Meishan; Li, Ao; Wu, Weiwei; Qian, Shaosong; Pang, Qiuxiang |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 8 |
| Pages of publication | 1404 - 1413 |
| a | 7.3992 ± 0.0018 Å |
| b | 23.598 ± 0.006 Å |
| c | 7.8738 ± 0.0019 Å |
| α | 90° |
| β | 101.882 ± 0.008° |
| γ | 90° |
| Cell volume | 1345.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7239880.cif |
| 257438 | 2020-10-06 | cif/ Updating files of 7239880 Original log message: Adding full bibliography for 7239880.cif. |
7239880.cif |
| 248897 | 2020-03-05 | cif/ Updating files of 7239880 Original log message: Adding full bibliography for 7239880.cif. |
7239880.cif |
| 247905 | 2020-02-06 | cif/ Adding structures of 7239880 via cif-deposit CGI script. |
7239880.cif |
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Users of the data should acknowledge the original authors of the
structural data.