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Information card for entry 8105575
Preview
| Coordinates | 8105575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-dimethyl-3,6-dinitrobenzene |
|---|---|
| Formula | C8 H8 N2 O4 |
| Calculated formula | C8 H8 N2 O4 |
| SMILES | c1(c(c(c(cc1)N(=O)=O)C)C)N(=O)=O |
| Title of publication | The crystal structure of 2,3-dimethyl-1,4-dinitrobenzene – a Z′ = 4 structure, C8H8N2O4 |
| Authors of publication | Fanfan, Shen; Shaomin, Xue; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 234 |
| Journal issue | 1 |
| Pages of publication | 161 - 163 |
| a | 9.1093 ± 0.0005 Å |
| b | 13.243 ± 0.0008 Å |
| c | 15.4334 ± 0.001 Å |
| α | 106.544 ± 0.002° |
| β | 98.15 ± 0.002° |
| γ | 96.151 ± 0.002° |
| Cell volume | 1745.22 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1068 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276430 (current) | 2022-06-30 | cif/ Adding structures of 8105575 via cif-deposit CGI script. |
8105575.cif |
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Users of the data should acknowledge the original authors of the
structural data.