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Information card for entry 8106342
Preview
| Coordinates | 8106342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-dimethyl-3,5-dinitrobenzene |
|---|---|
| Formula | C8 H8 N2 O4 |
| Calculated formula | C8 H8 N2 O4 |
| SMILES | c1(cc(c(c(c1)C)C)N(=O)=O)N(=O)=O |
| Title of publication | Crystal structure of 1,2-dimethyl-3,5-dinitrobenzene, C8H8N2O4 |
| Authors of publication | Jianlong, Wang; Shaomin, Xue; Fanfan, Shen; Zishuai, Xu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 909 - 910 |
| a | 14.6418 ± 0.0013 Å |
| b | 3.8852 ± 0.0004 Å |
| c | 15.7884 ± 0.0015 Å |
| α | 90° |
| β | 108.417 ± 0.003° |
| γ | 90° |
| Cell volume | 852.14 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279734 (current) | 2022-12-06 | cif/ Adding structures of 8106342 via cif-deposit CGI script. |
8106342.cif |
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Users of the data should acknowledge the original authors of the
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