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Information card for entry 2200122
Preview
| Coordinates | 2200122.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C16 H14 N2 S |
|---|---|
| Calculated formula | C16 H14 N2 S |
| SMILES | s1c2C(=C(C#N)/C#N)/C(=CC=Cc2cc1C)C(C)C |
| Title of publication | 2-(7-Isopropyl-2-methylcyclohepta[<i>b</i>]thiophen-8-ylidene)propanedinitrile |
| Authors of publication | Mori, Akira; Kubo, Kanji; Yin, Bing Zhu; Takeshita, Hitoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 2 |
| Pages of publication | o118 - o119 |
| a | 17.174 ± 0.005 Å |
| b | 7.38 ± 0.005 Å |
| c | 11.393 ± 0.005 Å |
| α | 90° |
| β | 100.647 ± 0.005° |
| γ | 90° |
| Cell volume | 1419.1 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.172 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| 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 |
Version history
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Users of the data should acknowledge the original authors of the
structural data.