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Information card for entry 2243194
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| Coordinates | 2243194.cif |
|---|---|
| Structure factors | 2243194.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-4,6-dimethylaniline |
|---|---|
| Formula | C8 H10 Br N |
| Calculated formula | C8 H10 Br N |
| SMILES | Brc1c(N)c(cc(c1)C)C |
| Title of publication | A structural study of 2,4-dimethylaniline derivatives |
| Authors of publication | Penner, Samuel C.; Kalvandi, Maryam; Ritch, Jamie S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1276 - 1280 |
| a | 16.4359 ± 0.001 Å |
| b | 5.1917 ± 0.0003 Å |
| c | 20.5792 ± 0.0011 Å |
| α | 90° |
| β | 110.748 ± 0.004° |
| γ | 90° |
| Cell volume | 1642.15 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227661 (current) | 2019-11-12 | cif/ hkl/ Adding structures of 2243194, 2243195 via cif-deposit CGI script. |
2243194.cif 2243194.hkl |
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