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Information card for entry 2003734
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| Coordinates | 2003734.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-methyl-1-(p-methylphenyl)-4-nitroimidazole |
|---|---|
| Formula | C11 H11 N3 O2 |
| Calculated formula | C11 H11 N3 O2 |
| SMILES | O=N(=O)c1nc(n(c1)c1ccc(cc1)C)C |
| Title of publication | 2-Methyl-4-nitro-1-phenylimidazole and 2-Methyl-1-(<i>p</i>-methylphenyl)-4-nitroimidazole |
| Authors of publication | Kowalski, A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 8 |
| Pages of publication | 1670 - 1672 |
| a | 8.259 ± 0.002 Å |
| b | 7.805 ± 0.002 Å |
| c | 16.774 ± 0.003 Å |
| α | 90° |
| β | 103.58 ± 0.03° |
| γ | 90° |
| Cell volume | 1051 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1029 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections | 0.164 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Goodness-of-fit parameter for all reflections | 1.042 |
| Goodness-of-fit parameter for significantly intense reflections | 1.266 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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