Information card for entry 8106721

Structure parameters

• Formula: C21 H14 F6 O
• Calculated formula: C21 H14 F6 O
• SMILES: O=C1C(=C\c2c(cccc2)C(F)(F)F)\CC/C1=C\c1ccccc1C(F)(F)F
• Title of publication: Crystal structure of 2,5-bis((E)-2-(trifluoromethyl)benzylidene)cyclopentan-1-one, C21H14F6O
• Authors of publication: Zhang, Wenxin; Qiu, Chenyu; Li, Shanshan; Zhou, Lina; Hu, Mengwei; Chen, Xiaojing; Yu, Bin; Hong, Yan; Liu, Zhiguo; Xia, Qinqin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 921 - 922
• a: 7.847 ± 0.0016 Å
• b: 7.939 ± 0.0016 Å
• c: 14.993 ± 0.003 Å
• α: 83.25 ± 0.03°
• β: 89.18 ± 0.03°
• γ: 73.79 ± 0.03°
• Cell volume: 890.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1659
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No