Information card for entry 1515176

Structure parameters

• Formula: C35.5 B Cl D F25 O
• Calculated formula: C35 B F25 O
• SMILES: [B]1(C#[O])(C(=C(C(=C1c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Reaction of pentaarylboroles with carbon monoxide: an isolable organoboron carbonyl complex
• Authors of publication: Fukazawa, Aiko; Dutton, Jason L.; Fan, Cheng; Mercier, Lauren G.; Houghton, Adrian Y.; Wu, Qiao; Piers, Warren E.; Parvez, Masood
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1814
• a: 28.351 ± 0.0012 Å
• b: 13.1576 ± 0.0006 Å
• c: 19.608 ± 0.0007 Å
• α: 90°
• β: 112.633 ± 0.002°
• γ: 90°
• Cell volume: 6751.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No