Information card for entry 2236053

Structure parameters

• Chemical name: (<i>E</i>)-1-Phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Formula: C16 H11 F3 O
• Calculated formula: C16 H11 F3 O
• SMILES: FC(F)(F)c1ccc(/C=C/C(=O)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-1-Phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Authors of publication: Zhao, Pei-Hua; Hao, Er-Jun; Liu, Ya-Qing; Zhao, Gui-Zhe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2750
• a: 14.7469 ± 0.0005 Å
• b: 14.5697 ± 0.0004 Å
• c: 5.843 ± 0.0002 Å
• α: 90°
• β: 92.854 ± 0.001°
• γ: 90°
• Cell volume: 1253.86 ± 0.07 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes