Information card for entry 4510530

Structure parameters

• Common name: 1,5-Bis(2,3,4,5,6-pentafluorophenyl)penta-1,4-dien-3-one 1,5-Diphenyl-penta-1,4-dien-3-one
• Chemical name: 1,5-Bis(2,3,4,5,6-pentafluorophenyl)penta-1,4-dien-3-one 1,5-Diphenyl-penta-1,4-dien-3-one
• Formula: C34 H18 F10 O2
• Calculated formula: C34 H18 F10 O2
• SMILES: O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)/C=C/c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Penta- and Decafluorinated Dibenzalacetones: Synthesis, Crystal Structure, and Cocrystallization Experiments
• Authors of publication: Schwarzer, Anke; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2335
• a: 7.4146 ± 0.0012 Å
• b: 11.1034 ± 0.0017 Å
• c: 17.304 ± 0.003 Å
• α: 86.917 ± 0.008°
• β: 79.945 ± 0.007°
• γ: 74.085 ± 0.008°
• Cell volume: 1348.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1119
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No