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Information card for entry 2312553
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| Coordinates | 2312553.cif |
|---|---|
| Structure factors | 2312553.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Cyano-<i>N</i>-(4-cyanobenzyl)pyridinium bromide |
|---|---|
| Formula | C14 H10 Br N3 |
| Calculated formula | C14 H10 Br N3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of two iHOFs based on CH...NC hydrogen bonding. |
| Authors of publication | Qin, Qiaoqi; Liu, Jiamin; Luan, Xinyu; Xu, Jianqiao; Jiang, Long |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 8 |
| a | 8.7734 ± 0.0004 Å |
| b | 7.0554 ± 0.0003 Å |
| c | 19.7544 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1222.79 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293406 (current) | 2024-07-13 | cif/ hkl/ Adding structures of 2312553, 2312554 via cif-deposit CGI script. |
2312553.cif 2312553.hkl |
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