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Information card for entry 2241785
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| Coordinates | 2241785.cif |
|---|---|
| Structure factors | 2241785.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4-Dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile |
|---|---|
| Formula | C12 H10 Br2 N2 O2 |
| Calculated formula | C12 H10 Br2 N2 O2 |
| SMILES | COc1ccc(cc1OC)C(=N\C=C(Br)Br)\C#N |
| Title of publication | Crystal structure of 4,4-dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile |
| Authors of publication | Chaabene, Marwa; Khatyr, Abderrahim; Knorr, Michael; Askri, Moheddine; Rousselin, Yoann; Kubicki, Marek M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1167 - 1170 |
| a | 7.6878 ± 0.0004 Å |
| b | 9.2782 ± 0.0005 Å |
| c | 10.8111 ± 0.0006 Å |
| α | 106.162 ± 0.002° |
| β | 100.887 ± 0.002° |
| γ | 110.009 ± 0.002° |
| Cell volume | 660.57 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184624 (current) | 2016-07-23 | cif/ hkl/ Adding structures of 2241785 via cif-deposit CGI script. |
2241785.cif 2241785.hkl |
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Users of the data should acknowledge the original authors of the
structural data.