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Information card for entry 2204990
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| Coordinates | 2204990.cif |
|---|---|
| Structure factors | 2204990.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(6-Bromopyridin-2-yl)-3-methyl-3H-imidzol-1-ium bromide monoydrate |
|---|---|
| Formula | C9 H11 Br2 N3 O |
| Calculated formula | C9 H11 Br2 N3 O |
| SMILES | Brc1cccc([n+]2cn(cc2)C)n1.[Br-].O |
| Title of publication | 1-(6-Bromopyridin-2-yl)-3-methyl-3<i>H</i>-imidazol-1-ium bromide monohydrate |
| Authors of publication | Cheng, Bi Yun; Zeng, Jing Yao; Chiu, Pei Ling; Lee, Hon Man |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | o509 - o510 |
| a | 7.1233 ± 0.0003 Å |
| b | 17.3399 ± 0.0007 Å |
| c | 9.5533 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1180 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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