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Information card for entry 8105062
Preview
| Coordinates | 8105062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(imidazole-1-yl)methane |
|---|---|
| Formula | C7 H6 N6 O4 |
| Calculated formula | C7 H6 N6 O4 |
| SMILES | O=N(=O)c1ncn(c1)Cn1cc(nc1)N(=O)=O |
| Title of publication | The crystal structure of bis(4-nitroimidazole-1-1yl)methane, C7H6N6O4 |
| Authors of publication | Yong, Wang; Jun, Yuan; Duanlin, Cao; Jianlong, Wang; Lizhen, Chen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 217 - 218 |
| a | 21.0402 ± 0.0007 Å |
| b | 7.9959 ± 0.0003 Å |
| c | 11.8012 ± 0.0004 Å |
| α | 90° |
| β | 102.379 ± 0.001° |
| γ | 90° |
| Cell volume | 1939.22 ± 0.12 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274676 (current) | 2022-04-26 | cif/ Adding structures of 8105062 via cif-deposit CGI script. |
8105062.cif |
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Users of the data should acknowledge the original authors of the
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