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Information card for entry 2008218
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| Coordinates | 2008218.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-[5-(3-Bromophenyl)pyrazol-3-yl]-3-(pyrrol-2-yl)acrylonitrile |
|---|---|
| Formula | C16 H11 Br N4 |
| Calculated formula | C16 H11 Br N4 |
| SMILES | Brc1cc(c2[nH]nc(/C(=C\c3[nH]ccc3)C#N)c2)ccc1 |
| Title of publication | (<i>E</i>)-2-[5-(3-Bromophenyl)pyrazol-3-yl]-3-(pyrrol-2-yl)acrylonitrile |
| Authors of publication | Kumar, A.; Parmar, V. S.; Errington, W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 3 |
| Pages of publication | 456 - 457 |
| a | 12.9598 ± 0.0016 Å |
| b | 53.6 ± 0.003 Å |
| c | 8.2907 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5759.1 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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