Information card for entry 7123523

Structure parameters

• Chemical name: cyclo-[B(C6F5)2N(C6H5)C(O)N(C6H11)C(C6F5)O]*0.75hex
• Formula: C36.5 H26.5 B F15 N2 O2
• Calculated formula: C36.5 H26.5 B F15 N2 O2
• Title of publication: Carboboration of isocyanates with tris(pentafluorophenyl)borane and evidence for dissociative FLP chemistry of an acid–base pair
• Authors of publication: Mehta, Meera; Goicoechea, Jose M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.7339 ± 0.0004 Å
• b: 14.6283 ± 0.0005 Å
• c: 21.2277 ± 0.0007 Å
• α: 77.984 ± 0.003°
• β: 76.287 ± 0.003°
• γ: 69.659 ± 0.003°
• Cell volume: 3567.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No