Information card for entry 2237435

Structure parameters

• Chemical name: (1<i>E</i>,4<i>E</i>)-1,5-Bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
• Formula: C19 H12 F6 O
• Calculated formula: C19 H12 F6 O
• SMILES: c1ccc(c(c1)/C=C/C(=O)/C=C/c1c(cccc1)C(F)(F)F)C(F)(F)F
• Title of publication: (1<i>E</i>,4<i>E</i>)-1,5-Bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
• Authors of publication: Park, Dong Ho; Ramkumar, V.; Parthiban, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o177
• a: 11.3123 ± 0.0012 Å
• b: 4.7907 ± 0.0004 Å
• c: 15.1697 ± 0.0016 Å
• α: 90°
• β: 101.834 ± 0.003°
• γ: 90°
• Cell volume: 804.63 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes