Information card for entry 2232243

Structure parameters

• Chemical name: 4-[2-(Cyclohexa-1,4-dien-1-yl)ethoxy]benzene-1,2-dicarbonitrile
• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: C1(=CCC=CC1)CCOc1cc(c(cc1)C#N)C#N
• Title of publication: 4-[2-(Cyclohexa-1,4-dien-1-yl)ethoxy]benzene-1,2-dicarbonitrile
• Authors of publication: Keleşoğlu, Zeynep; Çelenk Kaya, Elif; Kaya, Afşin Ahmet; Kantekin, Halit; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2989
• a: 8.6291 ± 0.0003 Å
• b: 27.5913 ± 0.0014 Å
• c: 11.7246 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2791.5 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0788
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes