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Information card for entry 2202209
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| Coordinates | 2202209.cif |
|---|---|
| Structure factors | 2202209.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Methyl-2-trichloroacetyl-4-nitropyrrole |
|---|---|
| Chemical name | 1-Methyl-4-nitro-2-(trichloroacetyl)pyrrole |
| Formula | C7 H5 Cl3 N2 O3 |
| Calculated formula | C7 H5 Cl3 N2 O3 |
| SMILES | O=N(c1cc(n(c1)C)C(=O)C(Cl)(Cl)Cl)=O |
| Title of publication | 1-Methyl-4-nitro-2-(trichloroacetyl)pyrrole |
| Authors of publication | Lu, Liping; Zhou Chengyong; Zhang, Guocai; Zhu, Miaoli; Yang, Pin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 4 |
| Pages of publication | o478 - o479 |
| a | 11.59 ± 0.004 Å |
| b | 10.603 ± 0.003 Å |
| c | 16.935 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2081.1 ± 1.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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