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Information card for entry 2311808
Preview
| Coordinates | 2311808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4-Dimethyl-1-nitrobenzene |
|---|---|
| Formula | C8 H9 N O2 |
| Calculated formula | C8 H9 N O2 |
| SMILES | O=N(=O)c1c(cc(cc1)C)C |
| Title of publication | In-situ cryocrystallization of 1,2-dimethyl-3-nitrobenzene and 2,4-dimethyl-1-nitrobenzene. |
| Authors of publication | Sparkes, Hazel A.; Sage, Henry J.; Yufit, Dmitry S. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 872 - 875 |
| a | 11.693 ± 0.004 Å |
| b | 9.738 ± 0.003 Å |
| c | 7.018 ± 0.001 Å |
| α | 90° |
| β | 106.54 ± 0.02° |
| γ | 90° |
| Cell volume | 766 ± 0.4 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1588 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.2049 |
| Weighted residual factors for all reflections included in the refinement | 0.2648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246124 (current) | 2019-12-26 | cif/ Adding structures of 2311807, 2311808 via cif-deposit CGI script. |
2311808.cif |
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Users of the data should acknowledge the original authors of the
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