Information card for entry 2221316

Structure parameters

• Formula: C20 H16 Cl2 O
• Calculated formula: C20 H16 Cl2 O
• SMILES: Clc1c(/C=C2/C(=O)C(=C\c3c(Cl)cccc3)\CCC2)cccc1
• Title of publication: 2,6-Bis(2-chlorobenzylidene)cyclohexanone
• Authors of publication: Liu, Deyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o694
• a: 14.4004 ± 0.0015 Å
• b: 8.1553 ± 0.001 Å
• c: 28.593 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3357.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0968
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes