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Information card for entry 8105574
Preview
| Coordinates | 8105574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-dimethyl-3,6-dinitrobenzene |
|---|---|
| Formula | C8 H6 N2 O6 |
| Calculated formula | C8 H6 N2 O6 |
| Title of publication | The crystal structure of 2,6-dimethyl-3,5-dinitrocyclohexa-2,5-diene-1,4-dione, C8H6N2O6 |
| Authors of publication | Fanfan, Shen; Jianlong, Wang; Shaomin, Xue |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 234 |
| Journal issue | 1 |
| Pages of publication | 159 - 160 |
| a | 6.4261 ± 0.0007 Å |
| b | 17.08 ± 0.002 Å |
| c | 8.5393 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 937.25 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0866 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
|---|---|---|---|
| 276429 (current) | 2022-06-30 | cif/ Adding structures of 8105574 via cif-deposit CGI script. |
8105574.cif |
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Users of the data should acknowledge the original authors of the
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