Information card for entry 8104583

Structure parameters

• Formula: C27 H20 Cl2 F2 N2 O3 S
• Calculated formula: C27 H20 Cl2 F2 N2 O3 S
• Title of publication: Crystal structure of (3E,5E)-1-(4-cyanobenzenesulfonyl)-3,5-bis(3-fluorobenzylidene)piperidin-4-one-dichloromethane (1/1), C27H20Cl2F2N2O3S
• Authors of publication: Gao, Zhong-Fei; Wang, Lei; Hou, Gui-Ge; Wang, Chun-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1271 - 1274
• a: 8.7887 ± 0.0004 Å
• b: 11.2517 ± 0.0006 Å
• c: 13.7609 ± 0.0007 Å
• α: 74.962 ± 0.004°
• β: 81.084 ± 0.004°
• γ: 71.259 ± 0.004°
• Cell volume: 1240.68 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No