Information card for entry 7238374

Structure parameters

• Common name: 1-Pentafluorophenyl-2,2,3,3,4,4,5,5,6,6-decafluorocylohexanol
• Chemical name: 1-Pentafluorophenyl-2,2,3,3,4,4,5,5,6,6-decafluorocylohexanol
• Formula: C12 H F15 O
• Calculated formula: C12 H F15 O
• Title of publication: The perfluorinated alcohols (F5C6)(F3C)2COH and (F5C6)(F10C5)COH: synthesis, theoretical and acidity studies, spectroscopy and structures in the solid state and the gas phase.
• Authors of publication: Trapp, Nils; Scherer, Harald; Hayes, Stuart A.; Berger, Raphael J. F.; Kütt, Agnes; Mitzel, Norbert W.; Saame, Jaan; Krossing, Ingo
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 6184 - 6191
• a: 12.051 ± 0.002 Å
• b: 15.155 ± 0.003 Å
• c: 15.989 ± 0.006 Å
• α: 90°
• β: 113.85 ± 0.02°
• γ: 90°
• Cell volume: 2670.8 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No