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Information card for entry 7249687
Preview
| Coordinates | 7249687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H34 Cl2 F18 N6 O7 |
|---|---|
| Calculated formula | C52 H34 Cl2 F18 N6 O7 |
| Title of publication | Solubility, crystallization process optimization, thermal property of Afoxolaner and the single crystal structure for its hydrate |
| Authors of publication | Fang, Zong-Bin; xiao, yuefeng; Chen, Xinyao; Zhou, Lingyu; Qiaomei, Lu; Xiao, Wang-Dong; Wu, Shu-Ting; Chen, Li |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| a | 8.5511 ± 0.0003 Å |
| b | 37.3176 ± 0.0014 Å |
| c | 16.5685 ± 0.0005 Å |
| α | 90° |
| β | 94.354 ± 0.003° |
| γ | 90° |
| Cell volume | 5271.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1876 |
| Residual factor for significantly intense reflections | 0.1374 |
| Weighted residual factors for significantly intense reflections | 0.3951 |
| Weighted residual factors for all reflections included in the refinement | 0.4182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.556 |
| Diffraction radiation wavelength | 1.3405 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296834 (current) | 2024-12-11 | cif/ Adding structures of 7249687 via cif-deposit CGI script. |
7249687.cif |
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Users of the data should acknowledge the original authors of the
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