Information card for entry 4108086

Structure parameters

• Common name: CU05-038
• Chemical name: Bis[(1R,2R)-2-(2-phenyl-1H-pyrrol-1-yl)cyclohexylamino]methaniminium Tetrakis[3,5-bis(trifluoromethyl)phenyl]borate Di(propan-2-ol) Solvate
• Formula: C71 H68 B F24 N5 O2
• Calculated formula: C71 H68 B F24 N5 O2
• Title of publication: Enantioselective Claisen Rearrangements with a Hydrogen-Bond Donor Catalyst
• Authors of publication: Christopher Uyeda; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9228 - 9229
• a: 13.4974 ± 0.0001 Å
• b: 18.8077 ± 0.0002 Å
• c: 14.1387 ± 0.0001 Å
• α: 90°
• β: 96.092 ± 0.001°
• γ: 90°
• Cell volume: 3568.91 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No