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Information card for entry 2021825
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| Coordinates | 2021825.cif |
|---|---|
| Structure factors | 2021825.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Cyanobenzyl)-4,4'-bipyridin-1-ium bromide |
|---|---|
| Formula | C18 H14 Br N3 |
| Calculated formula | C18 H14 Br N3 |
| SMILES | [Br-].[n+]1(ccc(c2ccncc2)cc1)Cc1c(C#N)cccc1 |
| Title of publication | The photochromic behaviour of two viologen salts modulated by the distances between the halide anions and the cationic N atoms of viologen |
| Authors of publication | Zhang, Yan; Li, Mei; Li, Shi-Li; Zhang, Xian-Ming |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| a | 8.2921 ± 0.0003 Å |
| b | 18.943 ± 0.001 Å |
| c | 10.2348 ± 0.0004 Å |
| α | 90° |
| β | 97.849 ± 0.004° |
| γ | 90° |
| Cell volume | 1592.59 ± 0.12 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 232463 (current) | 2019-11-23 | cif/ hkl/ Adding structures of 2021824, 2021825 via cif-deposit CGI script. |
2021825.cif 2021825.hkl |
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Users of the data should acknowledge the original authors of the
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