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Information card for entry 8106647
Preview
| Coordinates | 8106647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-methyl-4-nitroimidzole |
|---|---|
| Chemical name | 1-methyl-4-nitroimidzole |
| Formula | C4 H5 N3 O2 |
| Calculated formula | C4 H5 N3 O2 |
| SMILES | n1cn(cc1N(=O)=O)C |
| Title of publication | Crystal structure of the triclinic modification of 1-methyl-4-nitroimidzole, C4H5N3O2 |
| Authors of publication | Jianlong, Wang; Pengbao, Lian; Lizhen, Chen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 4 |
| Pages of publication | 699 - 700 |
| a | 3.8976 ± 0.0006 Å |
| b | 5.7235 ± 0.0008 Å |
| c | 6.267 ± 0.001 Å |
| α | 89.63 ± 0.012° |
| β | 84.8 ± 0.013° |
| γ | 76.97 ± 0.013° |
| Cell volume | 135.63 ± 0.04 Å3 |
| Cell temperature | 104.8 K |
| Ambient diffraction temperature | 104.8 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280726 (current) | 2023-02-01 | cif/ Adding structures of 8106647 via cif-deposit CGI script. |
8106647.cif |
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Users of the data should acknowledge the original authors of the
structural data.