Information card for entry 2205327

Structure parameters

• Chemical name: 2-{3-[(E)-(3,4-Dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2- enylidene}malononitrile
• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: C(#N)C(=C1C=C(CC(C1)(C)C)/C=C/c1cc(c(cc1)OC)OC)C#N
• Title of publication: 2-{3-[(<i>E</i>)-(3,4-Dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-enylidene}malononitrile
• Authors of publication: Tsonko Kolev; Denitsa Yancheva; Boris Shivachev; Rosica Petrova; Michael Spiteller
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o550 - o552
• a: 8.711 ± 0.002 Å
• b: 18.005 ± 0.003 Å
• c: 12.5175 ± 0.0018 Å
• α: 90°
• β: 107.66 ± 0.02°
• γ: 90°
• Cell volume: 1870.7 ± 0.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• 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: 0.1885
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes