Information card for entry 7117787

Structure parameters

• Formula: C20 H33 B2 I N2
• Calculated formula: C20 H33 B2 I N2
• SMILES: I[B]1(C2CCCC1CCC2)=C1N(C=CN1B1C2CCCC1CCC2)C
• Title of publication: Synthesis of a diboryl-N-heterocycle and its conversion to a bidentate cationic Lewis acid
• Authors of publication: Jeffrey M. Farrell; Douglas W. Stephan
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14322
• a: 14.5093 ± 0.0005 Å
• b: 7.7961 ± 0.0003 Å
• c: 18.6255 ± 0.0006 Å
• α: 90°
• β: 106.364 ± 0.001°
• γ: 90°
• Cell volume: 2021.5 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 149.7 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0518
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No