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Information card for entry 2241173
Preview
| Coordinates | 2241173.cif |
|---|---|
| Structure factors | 2241173.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-4,6-dinitroaniline |
|---|---|
| Formula | C6 H4 Br N3 O4 |
| Calculated formula | C6 H4 Br N3 O4 |
| SMILES | Brc1c(N)c(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Crystal structure of 2-bromo-4,6-dinitroaniline |
| Authors of publication | Kang, Gihaeng; Kim, Tae Ho; Lee, Eui-Jae; Kang, Chang Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o813 |
| a | 6.6955 ± 0.0002 Å |
| b | 7.772 ± 0.0002 Å |
| c | 16.0608 ± 0.0004 Å |
| α | 90° |
| β | 95.4182 ± 0.0014° |
| γ | 90° |
| Cell volume | 832.03 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241173.cif 2241173.hkl |
| 159555 | 2015-10-03 | cif/ hkl/ Adding structures of 2241173 via cif-deposit CGI script. |
2241173.cif 2241173.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.