Information card for entry 2226945

Structure parameters

• Common name: Decafluorochalcone
• Chemical name: (<i>E</i>)-1,3-Bis(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
• Formula: C15 H2 F10 O
• Calculated formula: C15 H2 F10 O
• SMILES: O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: (<i>E</i>)-1,3-Bis(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
• Authors of publication: Schwarzer, Anke; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1931
• a: 11.444 ± 0.001 Å
• b: 9.563 ± 0.001 Å
• c: 12.138 ± 0.002 Å
• α: 90°
• β: 101.414 ± 0.003°
• γ: 90°
• Cell volume: 1302.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes