Information card for entry 7039626

Structure parameters

• Formula: C21 H39 B N2
• Calculated formula: C21 H39 B N2
• SMILES: N1([C@@]2(C(C)(C)[C@H](N(C1=[BH]1C3CCCC1CCC3)CC)CC2)C)CC
• 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: 9.86 ± 0.004 Å
• b: 9.94 ± 0.004 Å
• c: 10.962 ± 0.004 Å
• α: 90°
• β: 111.93 ± 0.02°
• γ: 90°
• Cell volume: 996.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No