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Information card for entry 3500031
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| Coordinates | 3500031.cif |
|---|---|
| Structure factors | 3500031.hkl |
| Common name | 2,6-Dibromoaniline |
|---|---|
| Chemical name | benzenamine, 2,6-dibromo- |
| Formula | C6 H5 Br2 N |
| Calculated formula | C6 H5 Br2 N |
| SMILES | Brc1c(N)c(Br)ccc1 |
| Title of publication | 2,6-Dibromoaniline |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2016 |
| a | 4.3237 ± 0.0002 Å |
| b | 10.1666 ± 0.0004 Å |
| c | 16.3253 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 717.62 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0228 |
| Residual factor for significantly intense reflections | 0.0227 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181860 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500031.cif 3500031.hkl |
| 177182 | 2016-03-03 | cif/ hkl/ Adding structures of 3500031 via cif-deposit CGI script. |
3500031.cif 3500031.hkl |
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Users of the data should acknowledge the original authors of the
structural data.