Information card for entry 2214090

Structure parameters

• Chemical name: (E)-4,4,4-Trifluoro-2,3-diphenylbut-2-enal
• Formula: C16 H11 F3 O
• Calculated formula: C16 H11 F3 O
• SMILES: O=C/C(=C(/C(F)(F)F)c1ccccc1)c1ccccc1
• Title of publication: (<i>E</i>)-4,4,4-Trifluoro-2,3-diphenylbut-2-enal
• Authors of publication: Hoong-Kun Fun; Shea-Lin Ng; Zhe Li; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3255 - o3255
• a: 29.1818 ± 0.0008 Å
• b: 5.8972 ± 0.0002 Å
• c: 17.8356 ± 0.0006 Å
• α: 90°
• β: 123.485 ± 0.003°
• γ: 90°
• Cell volume: 2559.93 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes