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Information card for entry 2012863
Preview
| Coordinates | 2012863.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 4-nitrophenylacetonitrile |
|---|---|
| Chemical name | (4-nitrophenyl)acetonitrile |
| Formula | C8 H6 N2 O2 |
| Calculated formula | C8 H6 N2 O2 |
| SMILES | c1(ccc(N(=O)=O)cc1)CC#N |
| Title of publication | (<i>n</i>-Nitrophenyl)acetonitrile, with <i>n</i> = 2, 3 and 4 |
| Authors of publication | Boitsov, Stepan; Songstad, Jon; Törnroos, Karl W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 8 |
| Pages of publication | o528 - o532 |
| a | 8.1695 ± 0.0007 Å |
| b | 5.9775 ± 0.0005 Å |
| c | 15.726 ± 0.0013 Å |
| α | 90° |
| β | 100.695 ± 0.002° |
| γ | 90° |
| Cell volume | 754.61 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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