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Information card for entry 2003687
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| Coordinates | 2003687.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C8 H4 N2 |
|---|---|
| Calculated formula | C8 H4 N2 |
| SMILES | N#Cc1ccccc1C#N |
| Title of publication | 1,2-Dicyanobenzene. A Precursor of Phthalocyanines |
| Authors of publication | Janczak, J.; Kubiak, R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 7 |
| Pages of publication | 1399 - 1401 |
| a | 12.584 ± 0.003 Å |
| b | 3.894 ± 0.001 Å |
| c | 6.955 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 340.81 ± 0.13 Å3 |
| Cell temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 31 |
| Hermann-Mauguin space group symbol | P m n 21 |
| Hall space group symbol | P 2ac -2 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Goodness-of-fit parameter for significantly intense reflections | 0.61 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.