Information card for entry 7119970

Structure parameters

• Formula: C55 H48 B2 F20 N P
• Calculated formula: C55 H48 B2 F20 N P
• SMILES: [PH+](CC[B](C#[N]c1c(cccc1C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(CC[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Cooperative Carbon Monoxide to Formyl Reduction at a Trifunctional PBB Frustrated Lewis Pair
• Authors of publication: Kehr, Gerald; Wang, Long; Daniliuc, Constantin Gabriel; Erker, Gerhard; Zhang, Senwang; Hasegawa, Yasuharu
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.5829 ± 0.0004 Å
• b: 13.9854 ± 0.0005 Å
• c: 17.6337 ± 0.0006 Å
• α: 78.257 ± 0.002°
• β: 81.65 ± 0.002°
• γ: 71.145 ± 0.002°
• Cell volume: 2864.56 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No