Information card for entry 4118703

Structure parameters

• Formula: C17 H31 B N2
• Calculated formula: C17 H31 B N2
• SMILES: [BH]1(=C2N(C=CN2C(C)C)C(C)C)C2CCCC1CCC2
• Title of publication: Activation of Hydrogen and Hydrogenation Catalysis by a Borenium Cation
• Authors of publication: Jeffrey M. Farrell; Jillian A. Hatnean; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15728 - 15731
• a: 14.0494 ± 0.0009 Å
• b: 9.3066 ± 0.0007 Å
• c: 26.8708 ± 0.0018 Å
• α: 90°
• β: 93.007 ± 0.004°
• γ: 90°
• Cell volume: 3508.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No