Information card for entry 8104584

Structure parameters

• Formula: C26 H18 F5 N O3 S
• Calculated formula: C26 H18 F5 N O3 S
• SMILES: C1/C(=C\c2ccc(cc2)F)C(=O)C(=C\c2ccc(cc2)F)\CN1S(=O)(=O)c1ccc(cc1)C(F)(F)F
• Title of publication: Crystal structure of (3E,5E)-3,5-bis(4-fluorobenzylidene)-1-((4-trifluoromethyl)benzenesulfonyl)piperidin-4-one, C26H18F5NO3S
• Authors of publication: Gao, Zhong-Fei; Wang, Lei; Hou, Gui-Ge; Zhang, Xiao-Fan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1275 - 1278
• a: 7.8831 ± 0.0004 Å
• b: 11.9591 ± 0.0007 Å
• c: 13.3258 ± 0.0007 Å
• α: 69.072 ± 0.005°
• β: 88.556 ± 0.004°
• γ: 73.73 ± 0.005°
• Cell volume: 1122.48 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No