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Information card for entry 1557736
Preview
| Coordinates | 1557736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | alpha form of 1,4-Dicyanobenzene |
|---|---|
| Formula | C8 H4 N2 |
| Calculated formula | C8 H4 N2 |
| SMILES | C(#N)c1ccc(C#N)cc1 |
| Title of publication | A New Crystalline (alpha) Form of 1,4-Dicyanobenzene |
| Authors of publication | Kubiak, Ryszard; Janczak, Jan |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 1164 - 1167 |
| a | 3.868 ± 0.001 Å |
| b | 7.08 ± 0.002 Å |
| c | 12.127 ± 0.003 Å |
| α | 90° |
| β | 97.21 ± 0.03° |
| γ | 90° |
| Cell volume | 329.48 ± 0.15 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.29 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250127 (current) | 2020-04-04 | cif/ Adding structures of 1557736 via cif-deposit CGI script. |
1557736.cif |
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Users of the data should acknowledge the original authors of the
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