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Information card for entry 7241922
Preview
| Coordinates | 7241922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H57 Cl N2 O7 S |
|---|---|
| Calculated formula | C31 H57 Cl N2 O7 S |
| Title of publication | The role of water in the formation of crystal structures: a case study of valnemulin hydrochloride |
| Authors of publication | Li, Shuyu; Wang, Ting; Huang, Xin; Zhou, Lina; Chen, Mingyu; Liu, Wanying; Zhang, Xiunan; Dong, Yuyuan; Hao, Hongxun |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 1 |
| Pages of publication | 47 - 55 |
| a | 9.6059 ± 0.0001 Å |
| b | 15.3508 ± 0.0001 Å |
| c | 19.727 ± 0.0002 Å |
| α | 105.947 ± 0.001° |
| β | 93.028 ± 0.001° |
| γ | 108.138 ± 0.001° |
| Cell volume | 2627.33 ± 0.05 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0745 |
| Weighted residual factors for significantly intense reflections | 0.2107 |
| Weighted residual factors for all reflections included in the refinement | 0.2253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241922.cif |
| 261596 | 2021-02-05 | cif/ Updating files of 7241922 Original log message: Adding full bibliography for 7241922.cif. |
7241922.cif |
| 260030 | 2020-12-20 | cif/ Adding structures of 7241922 via cif-deposit CGI script. |
7241922.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.