Information card for entry 7210531

Structure parameters

• Common name: 2,6-bis(2,4-dichlorobenzylidene)cyclohexanone
• Formula: C20 H14 Cl4 O
• Calculated formula: C20 H14 Cl4 O
• SMILES: Clc1cc(Cl)ccc1/C=C/1CCC/C(=C\c2ccc(Cl)cc2Cl)C1=O
• Title of publication: Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation
• Authors of publication: Bond, Andrew D.; Solanko, Katarzyna A.; van de Streek, Jacco; Neumann, Marcus A.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1768
• a: 14.4059 ± 0.0011 Å
• b: 7.9797 ± 0.0003 Å
• c: 31.467 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3617.3 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0817
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No