Information card for entry 2209993

Structure parameters

• Common name: 2,2-Bis[4-(4-fluorobenzoyl)benzyl]hexafluoropropane
• Chemical name: 4-Fluorophenyl 4-{1,1,1,3,3,3-hexafluoro-2-[4-(4-fluorobenzoyl)phenyl]-2-propyl}phenyl ketone
• Formula: C29 H16 F8 O2
• Calculated formula: C29 H16 F8 O2
• SMILES: FC(F)(F)C(C(F)(F)F)(c1ccc(cc1)C(=O)c1ccc(F)cc1)c1ccc(cc1)C(=O)c1ccc(F)cc1
• Title of publication: 4-Fluorophenyl 4-{1,1,1,3,3,3-hexafluoro-2-[4-(4-fluorobenzoyl)phenyl]-2-propyl}phenyl ketone
• Authors of publication: Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Macossay, Javier; Cassidy, Patrick E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3600 - o3601
• a: 9.94 ± 0.002 Å
• b: 11.202 ± 0.005 Å
• c: 21.71 ± 0.009 Å
• α: 90°
• β: 90.68 ± 0.04°
• γ: 90°
• Cell volume: 2417.2 ± 1.6 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.1292
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes