Information card for entry 7119972

Structure parameters

• Formula: C47 H37 B2 F20 O2 P
• Calculated formula: C47 H37 B2 F20 O2 P
• SMILES: [P+]12(CC[B]([O]=C2O[B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(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: 13.2824 ± 0.0002 Å
• b: 16.3939 ± 0.0003 Å
• c: 23.7894 ± 0.0004 Å
• α: 90°
• β: 95.038 ± 0.001°
• γ: 90°
• Cell volume: 5160.14 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No