Information card for entry 4130181

Structure parameters

• Formula: C41 H32 B2 F10 N O P
• Calculated formula: C41 H32 B2 F10 N O P
• SMILES: c1(cccc2c1Oc1c(C2(C)C)cccc1[BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[P+](c1ccccc1)(c1ccccc1)[BH2][NH](C)C
• 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: 10.2093 ± 0.0001 Å
• b: 15.8891 ± 0.0002 Å
• c: 22.2346 ± 0.0004 Å
• α: 90°
• β: 94.2105 ± 0.0006°
• γ: 90°
• Cell volume: 3597.09 ± 0.09 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: 0.0918
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No