Information card for entry 2200810

Structure parameters

• Formula: C20 H20 N2 O
• Calculated formula: C20 H20 N2 O
• SMILES: O(c1c(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cccc1)C
• Title of publication: 2-{5,5-Dimethyl-3-[2-(2-methoxyphenyl)vinyl]cyclohex-2-enylidene}malononitrile
• Authors of publication: Kolev, Tsonko; Glavcheva, Zornitza; Schürmann, Markus; Kleb, Dirk-Christian; Preut, Hans; Bleckmann, Paul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1166 - o1167
• a: 13.1374 ± 0.0003 Å
• b: 13.2089 ± 0.0003 Å
• c: 19.7506 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3427.33 ± 0.13 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes