Information card for entry 7119968

Structure parameters

• Formula: C42 H40 B2 Cl2 F15 O P
• Calculated formula: C42 H40 B2 Cl2 F15 O P
• SMILES: [P@@+]12(CC[B]([C@@H]2OB(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(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)Cl.[P@+]12(CC[B]([C@H]2OB(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(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• 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: 11.2486 ± 0.0007 Å
• b: 14.9232 ± 0.0009 Å
• c: 15.8287 ± 0.0008 Å
• α: 63.327 ± 0.002°
• β: 69.289 ± 0.002°
• γ: 69.458 ± 0.002°
• Cell volume: 2161.4 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No