Information card for entry 4513890

Structure parameters

• Formula: C70 H44 B2 F40 N6 O2 Si2
• Calculated formula: C70 H44 B2 F40 N6 O2 Si2
• SMILES: [B-](c1c(F)c(F)c(c(F)c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C12N3CCC[N+]=1CCCN2[Si](C)(N1C2N(CCC[N+]=2CCC1)[Si]3(C)C)C.O1CCOCC1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Implications of CO2Activation by Frustrated Lewis Pairs in the Catalytic Hydroboration of CO2: A View Using N/Si+Frustrated Lewis Pairs
• Authors of publication: von Wolff, N.; Lefèvre, G.; Berthet, J.-C.; Thuéry, P.; Cantat, T.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 4526
• a: 10.4208 ± 0.0003 Å
• b: 32.2781 ± 0.0011 Å
• c: 20.9281 ± 0.0004 Å
• α: 90°
• β: 91.711 ± 0.002°
• γ: 90°
• Cell volume: 7036.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No