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Information card for entry 2203712
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| Coordinates | 2203712.cif |
|---|---|
| Structure factors | 2203712.hkl |
| Original IUCr paper | HTML |
| Common name | tmeonitb |
|---|---|
| Chemical name | 2,4,5-trimethoxy-1-nitrobenzene |
| Formula | C9 H11 N O5 |
| Calculated formula | C9 H11 N O5 |
| SMILES | O(c1c(OC)cc(OC)c(N(=O)=O)c1)C |
| Title of publication | 2,4,5-Trimethoxy-1-nitrobenzene: a structure in the rare space group <i>P</i>4~2~ |
| Authors of publication | Vande Velde, Christophe M. L.; Geise, Herman J.; Blockhuys, Frank |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 6 |
| Pages of publication | o1031 - o1033 |
| a | 15.749 ± 0.009 Å |
| b | 15.749 ± 0.007 Å |
| c | 3.9 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 967.3 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 77 |
| Hermann-Mauguin space group symbol | P 42 |
| Hall space group symbol | P 4c |
| Residual factor for all reflections | 0.1188 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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