Information card for entry 1553085

Structure parameters

• Formula: C29 H39 B N2
• Calculated formula: C29 H39 B N2
• SMILES: N1(c2c(cc(C)cc2C)C)C(N(c2c(cc(C)cc2C)C)C=C1)=[BH]1C2CCCC1CCC2
• Title of publication: A family of N-heterocyclic carbene-stabilized borenium ions for metal-free imine hydrogenation catalysis.
• Authors of publication: Farrell, Jeffrey M.; Posaratnanathan, Roy T.; Stephan, Douglas W.
• Journal of publication: Chemical science
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2010 - 2015
• a: 16.756 ± 0.003 Å
• b: 19.073 ± 0.004 Å
• c: 15.93 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5091 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No