Information card for entry 4130183

Structure parameters

• Formula: C39 H32 B3 F10 N2 O P
• Calculated formula: C39 H32 B3 F10 N2 O P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1c2Oc3c(cccc3C(c2ccc1)(C)C)[BH](c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)[BH2][NH2][BH2][NH3]
• Title of publication: Catalytic B-N Dehydrogenation Using Frustrated Lewis Pairs: Evidence for a Chain-Growth Coupling Mechanism.
• Authors of publication: Mo, Zhenbo; Rit, Arnab; Campos, Jesús; Kolychev, Eugene L.; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3306 - 3309
• a: 9.9719 ± 0.0001 Å
• b: 17.3317 ± 0.0002 Å
• c: 21.4305 ± 0.0003 Å
• α: 90°
• β: 91.939 ± 0.0006°
• γ: 90°
• Cell volume: 3701.71 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9627
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No