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Information card for entry 8104943
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| Coordinates | 8104943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,6-dimethyl-4-nitro-phenol |
|---|---|
| Chemical name | 2,6-dimethyl-4-nitro-phenol |
| Formula | C8 H9 N O3 |
| Calculated formula | C8 H9 N O3 |
| SMILES | Oc1c(cc(N(=O)=O)cc1C)C |
| Title of publication | The crystal structure of 2,6-dimethyl-4-nitro-phenol, C8H9NO3 |
| Authors of publication | Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 269 - 271 |
| a | 6.9121 ± 0.0004 Å |
| b | 26.97 ± 0.0015 Å |
| c | 8.7204 ± 0.0005 Å |
| α | 90° |
| β | 106.152 ± 0.003° |
| γ | 90° |
| Cell volume | 1561.48 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274106 (current) | 2022-03-30 | cif/ Adding structures of 8104943 via cif-deposit CGI script. |
8104943.cif |
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Users of the data should acknowledge the original authors of the
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