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Information card for entry 8106341
Preview
| Coordinates | 8106341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,4-dimethyl-2,6-dinitrophenol |
|---|---|
| Formula | C8 H8 N2 O5 |
| Calculated formula | C8 H8 N2 O5 |
| SMILES | c1(c(c(c(c(c1)C)C)N(=O)=O)O)N(=O)=O |
| Title of publication | Crystal structure of 3,4-dimethyl-2,6-dinitrophenol, C8H8N2O5 |
| Authors of publication | Shaomin, Xue; Jianlong, Wang; Fanfan, Shen; Chuangang, Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 907 - 908 |
| a | 10.7951 ± 0.0012 Å |
| b | 8.1053 ± 0.0009 Å |
| c | 10.8626 ± 0.0009 Å |
| α | 90° |
| β | 100.371 ± 0.004° |
| γ | 90° |
| Cell volume | 934.92 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1406 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279733 (current) | 2022-12-06 | cif/ Adding structures of 8106341 via cif-deposit CGI script. |
8106341.cif |
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Users of the data should acknowledge the original authors of the
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