Information card for entry 7119971

Structure parameters

• Formula: C55 H46 B2 Cl4 F20 N O P
• Calculated formula: C55 H46 B2 Cl4 F20 N O P
• 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: 11.9911 ± 0.0002 Å
• b: 12.2241 ± 0.0002 Å
• c: 20.5637 ± 0.0004 Å
• α: 85.022 ± 0.001°
• β: 80.922 ± 0.001°
• γ: 72.511 ± 0.001°
• Cell volume: 2836.41 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No