Information card for entry 7123525

Structure parameters

• Chemical name: cyclo-[B(C6F5)2N(C6H4NO2)C(O)N(C10H11)C(C6F5)O
• Formula: C32 H15 B F15 N3 O4
• Calculated formula: C32 H15 B F15 N3 O4
• 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: 12.7817 ± 0.0001 Å
• b: 16.7968 ± 0.0001 Å
• c: 18.1486 ± 0.0002 Å
• α: 90°
• β: 100.34 ± 0.001°
• γ: 90°
• Cell volume: 3833.08 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No