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Information card for entry 2011706
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| Coordinates | 2011706.cif |
|---|---|
| Structure factors | 2011706.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(1-phenyl-4-imidazolyl)-4-nitroimidazole |
|---|---|
| Formula | C12 H9 N5 O2 |
| Calculated formula | C12 H9 N5 O2 |
| SMILES | n1(cc(n2cc(nc2)N(=O)=O)nc1)c1ccccc1 |
| Title of publication | Two 1-substituted 4-nitroimidazoles |
| Authors of publication | Kubicki, Maciej; Borowiak, Teresa; Suwiński, Jerzy; Wagner, Paweł |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 1 |
| Pages of publication | 106 - 108 |
| a | 14.143 ± 0.003 Å |
| b | 3.888 ± 0.001 Å |
| c | 20.66 ± 0.004 Å |
| α | 90° |
| β | 94.92 ± 0.03° |
| γ | 90° |
| Cell volume | 1131.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 301 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 | 0.1627 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.781 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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