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Information card for entry 2241936
Preview
| Coordinates | 2241936.cif |
|---|---|
| Structure factors | 2241936.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-1,3-dimethyl-5-nitrobenzene |
|---|---|
| Formula | C8 H8 Br N O2 |
| Calculated formula | C8 H8 Br N O2 |
| SMILES | Brc1c(cc(N(=O)=O)cc1C)C |
| Title of publication | Crystal structures of <i>p</i>-substituted derivatives of 2,6-dimethylbromobenzene with {σcriptstyle{1øver2}} {łeq} <i>Z</i>' {łeq} 4 |
| Authors of publication | Navarrete Guitérrez, Angélica; Aguirre Hernández, Gerardo; Bernès, Sylvain |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1762 - 1767 |
| a | 4.0502 ± 0.0005 Å |
| b | 9.3817 ± 0.0006 Å |
| c | 12.1823 ± 0.0005 Å |
| α | 93.498 ± 0.004° |
| β | 99.284 ± 0.004° |
| γ | 101.722 ± 0.005° |
| Cell volume | 445.2 ± 0.07 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188333 (current) | 2016-11-09 | cif/ hkl/ Adding structures of 2241935, 2241936, 2241937, 2241938 via cif-deposit CGI script. |
2241936.cif 2241936.hkl |
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Users of the data should acknowledge the original authors of the
structural data.