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Information card for entry 8107312
Preview
| Coordinates | 8107312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H4 N6 O2 |
|---|---|
| Calculated formula | C4 H4 N6 O2 |
| SMILES | O=N(=O)c1ncn(c1N=N#N)C |
| Title of publication | The crystal structure of 5-azido-1-methyl-4-nitroimidazole, C4H4O2N6 |
| Authors of publication | Huipeng, Zhao; Pengbao, Lian; Cai, Cao; LiZhen, Chen; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1127 - 1128 |
| a | 11.633 ± 0.003 Å |
| b | 8.899 ± 0.003 Å |
| c | 6.7638 ± 0.0018 Å |
| α | 90° |
| β | 105.216 ± 0.012° |
| γ | 90° |
| Cell volume | 675.7 ± 0.3 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 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 | 0.101 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1388 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284404 (current) | 2023-06-08 | cif/ Adding structures of 8107312 via cif-deposit CGI script. |
8107312.cif |
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Users of the data should acknowledge the original authors of the
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