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Information card for entry 2012688
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| Coordinates | 2012688.cif |
|---|---|
| Structure factors | 2012688.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-bromo-N,N-dimethylanilinium bromide |
|---|---|
| Formula | C8 H11 Br2 N |
| Calculated formula | C8 H11 Br2 N |
| SMILES | c1(ccc(cc1)Br)[NH+](C)C.[Br-] |
| Title of publication | Secondary interactions in 4-bromo-<i>N</i>,<i>N</i>-dimethylanilinium bromide |
| Authors of publication | Jones, Peter G.; Gray, Lilian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | o282 - o283 |
| a | 9.9511 ± 0.0012 Å |
| b | 7.6156 ± 0.001 Å |
| c | 13.5616 ± 0.0016 Å |
| α | 90° |
| β | 109.104 ± 0.003° |
| γ | 90° |
| Cell volume | 971.1 ± 0.2 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.023 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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