Information card for entry 4029555

Structure parameters

• Formula: C26 H13 F30 N O2
• Calculated formula: C26 H13 F30 N O2
• SMILES: FC(F)(F)c1c(O)c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.FC(F)(F)c1c([O-])c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.[N+](C)(C)(C)C
• 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: 9.604 ± 0.001 Å
• b: 10.156 ± 0.002 Å
• c: 18.032 ± 0.002 Å
• α: 77.3 ± 0.01°
• β: 76.21 ± 0.01°
• γ: 77.48 ± 0.01°
• Cell volume: 1641.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No