Information card for entry 7032275

Structure parameters

• Formula: C13 H27 B N2
• Calculated formula: C13 H27 B N2
• SMILES: C(C)(C)(C)n1c[n](cc1)[B](CC)(CC)CC
• Title of publication: Protonolysis and thermolysis reactions of functionalised NHC-carbene boranes and borates.
• Authors of publication: Arnold, Polly L.; Bell, Nicola L.; Marr, Isobel H.; She, Siyi; Hamilton, Jonathan; Fraser, Craig; Wang, Kai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15419 - 15428
• a: 10.795 ± 0.0004 Å
• b: 10.2921 ± 0.0004 Å
• c: 13.4612 ± 0.0004 Å
• α: 90°
• β: 97.67 ± 0.003°
• γ: 90°
• Cell volume: 1482.2 ± 0.09 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No