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Information card for entry 2011667
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| Coordinates | 2011667.cif |
|---|---|
| Structure factors | 2011667.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-dibromo-3-methoxy-6-nitrobenzaldehyde |
|---|---|
| Formula | C8 H5 Br2 N O4 |
| Calculated formula | C8 H5 Br2 N O4 |
| SMILES | Brc1c(c(N(=O)=O)cc(Br)c1OC)C=O |
| Title of publication | 2,4-Dibromo-3-methoxy-6-nitrobenzaldeyde: effect of substituents on ring geometry |
| Authors of publication | Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Serra, A.C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 12 |
| Pages of publication | 1501 - 1502 |
| a | 4.3048 ± 0.001 Å |
| b | 18.108 ± 0.003 Å |
| c | 13.3152 ± 0.0017 Å |
| α | 90° |
| β | 95.847 ± 0.013° |
| γ | 90° |
| Cell volume | 1032.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.113 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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