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Information card for entry 8107621
Preview
| Coordinates | 8107621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 N2 |
|---|---|
| Calculated formula | C12 H14 N2 |
| SMILES | CC1(C)CC(=C(C#N)C#N)C=C(C1)C |
| Title of publication | Crystal structure of 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile, C12H14N2 |
| Authors of publication | Liu, Yingfan; Wang, Mengfei |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 5 |
| Pages of publication | 995 - 997 |
| a | 10.1629 ± 0.0001 Å |
| b | 8.258 ± 0.0001 Å |
| c | 13.4328 ± 0.0002 Å |
| α | 90° |
| β | 95.91 ± 0.001° |
| γ | 90° |
| Cell volume | 1121.36 ± 0.02 Å3 |
| Cell temperature | 293.88 ± 0.1 K |
| Ambient diffraction temperature | 293.88 ± 0.1 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286924 (current) | 2023-10-12 | cif/ Adding structures of 8107621 via cif-deposit CGI script. |
8107621.cif |
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Users of the data should acknowledge the original authors of the
structural data.