Information card for entry 4130180

Structure parameters

• Formula: C40 H30 B2 F10 N O P
• Calculated formula: C40 H30 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][NH2]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: 10.0982 ± 0.0001 Å
• b: 19.7298 ± 0.0002 Å
• c: 20.527 ± 0.0002 Å
• α: 81.7674 ± 0.0004°
• β: 84.2722 ± 0.0004°
• γ: 78.4057 ± 0.0004°
• Cell volume: 3954.32 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.09
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1708
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No