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Information card for entry 2107977
Preview
| Coordinates | 2107977.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C36 H45 Br N4 S2 |
|---|---|
| Calculated formula | C36 H45 Br N4 S2 |
| Title of publication | Structures and physicochemical properties of vortioxetine salts |
| Authors of publication | Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 723 - 732 |
| a | 21.1781 ± 0.0012 Å |
| b | 7.8799 ± 0.0004 Å |
| c | 10.5126 ± 0.0008 Å |
| α | 90° |
| β | 87.993 ± 0.002° |
| γ | 90° |
| Cell volume | 1753.28 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1369 |
| Residual factor for significantly intense reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.2438 |
| Weighted residual factors for all reflections included in the refinement | 0.2869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186842 (current) | 2016-09-30 | cif/ hkl/ Adding structures of 2107970, 2107971, 2107972, 2107973, 2107974, 2107975, 2107976, 2107977 via cif-deposit CGI script. |
2107977.cif |
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Users of the data should acknowledge the original authors of the
structural data.