Information card for entry 8104924

Structure parameters

• Formula: C24 H21 F6 N O3
• Calculated formula: C24 H21 F6 N O3
• Title of publication: Crystal structure of (3E,5E)-3,5-bis-4-methoxy-3-(trifluoromethyl)benzylidene)-1-methylpiperidin-4-one, C24H21F6NO3
• Authors of publication: Zhang, Xiao-Fan; Wang, Hui-yun; Song, Jia; Liang, Lun-Hai; Xu, Yang-Rong; Zhao, Feng-Lan; Meng, Qing-Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 209 - 211
• a: 16.6493 ± 0.0009 Å
• b: 15.3005 ± 0.0008 Å
• c: 8.8554 ± 0.0005 Å
• α: 90°
• β: 99.746 ± 0.006°
• γ: 90°
• Cell volume: 2223.3 ± 0.2 ų
• Cell temperature: 100 ± 0.12 K
• Ambient diffraction temperature: 100 ± 0.12 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No