Information card for entry 7039629

Structure parameters

• Formula: C23 H43 B N2
• Calculated formula: C23 H43 B N2
• SMILES: N1(B2[C@@H](N(C(C)C)[C@@]3(CC[C@H]1C3(C)C)C)C1CCCC2CCC1)C(C)C
• 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: 9.4015 ± 0.0003 Å
• b: 9.5499 ± 0.0003 Å
• c: 12.9102 ± 0.0004 Å
• α: 91.586 ± 0.002°
• β: 109.357 ± 0.003°
• γ: 93.844 ± 0.003°
• Cell volume: 1089.6 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No