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Information card for entry 2009057
Preview
| Coordinates | 2009057.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4,5-dichloro-2-nitroaniline |
|---|---|
| Formula | C6 H4 Cl2 N2 O2 |
| Calculated formula | C6 H4 Cl2 N2 O2 |
| SMILES | c1(c(cc(c(c1)Cl)Cl)N(=O)=O)N |
| Title of publication | 4,5-Dichloro-2-nitroaniline |
| Authors of publication | Britton, Doyle |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | IUC9900116 |
| a | 7.5729 ± 0.0002 Å |
| b | 9.0936 ± 0.0002 Å |
| c | 11.3877 ± 0.0003 Å |
| α | 90° |
| β | 96.193 ± 0.001° |
| γ | 90° |
| Cell volume | 779.64 ± 0.03 Å3 |
| Cell temperature | 175 ± 2 K |
| Ambient diffraction temperature | 175 ± 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections | 1.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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