Information card for entry 4029557

Structure parameters

• Formula: C15 H12 F15 N O
• Calculated formula: C15 H12 F15 N O
• Title of publication: Pentakis(trifluoromethyl)phenyl, a sterically crowded and electron-withdrawing group: synthesis and acidity of pentakis(trifluoromethyl)benzene, -toluene, -phenol, and -aniline.
• Authors of publication: Kütt, Agnes; Movchun, Valeria; Rodima, Toomas; Dansauer, Timo; Rusanov, Eduard B.; Leito, Ivo; Kaljurand, Ivari; Koppel, Juta; Pihl, Viljar; Koppel, Ivar; Ovsjannikov, Gea; Toom, Lauri; Mishima, Masaaki; Medebielle, Maurice; Lork, Enno; Röschenthaler, Gerd-Volker; Koppel, Ilmar A.; Kolomeitsev, Alexander A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2607 - 2620
• a: 19.476 ± 0.006 Å
• b: 19.736 ± 0.003 Å
• c: 9.657 ± 0.002 Å
• α: 90°
• β: 92.12 ± 0.02°
• γ: 90°
• Cell volume: 3709.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1197
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No