Information card for entry 7039630

Structure parameters

• Formula: C45 H38 B2 F20 N2
• Calculated formula: C45 H38 B2 F20 N2
• SMILES: N1(C(=[N+](CC)[C@H]2CC[C@]1(C)C2(C)C)B1C2CCCC1CCC2)CC.Fc1c(F)c(F)c(c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Chiral carbene-borane adducts: precursors for borenium catalysts for asymmetric FLP hydrogenations.
• Authors of publication: Lam, Jolie; Günther, Benjamin A R; Farrell, Jeffrey M.; Eisenberger, Patrick; Bestvater, Brian P.; Newman, Paul D.; Melen, Rebecca L.; Crudden, Cathleen M.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15303
• a: 12.4169 ± 0.0013 Å
• b: 12.4961 ± 0.0014 Å
• c: 15.9381 ± 0.0017 Å
• α: 103.359 ± 0.005°
• β: 99.814 ± 0.005°
• γ: 111.62 ± 0.005°
• Cell volume: 2145.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.93 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No