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Information card for entry 8107612
Preview
| Coordinates | 8107612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H6 N4 O2 |
|---|---|
| Calculated formula | C4 H6 N4 O2 |
| SMILES | c1nc(c(N)n1C)N(=O)=O |
| Title of publication | The crystal structure of 5-amino-1-methyl-4-nitroimidazole, C4H6O2N4 |
| Authors of publication | Cai, Cao; Yumin, Yan; Zhiwei, Wen; Pengbao, Lian; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 5 |
| Pages of publication | 963 - 964 |
| a | 14.6016 ± 0.0014 Å |
| b | 6.2077 ± 0.0006 Å |
| c | 12.9876 ± 0.0011 Å |
| α | 90° |
| β | 100.742 ± 0.003° |
| γ | 90° |
| Cell volume | 1156.6 ± 0.19 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.11 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286915 (current) | 2023-10-12 | cif/ Adding structures of 8107612 via cif-deposit CGI script. |
8107612.cif |
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Users of the data should acknowledge the original authors of the
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