Information card for entry 4106644

Structure parameters

• Formula: C19 H43 B K N O6 Si
• Calculated formula: C19 H43 B K N O6 Si
• SMILES: [K]12345([N]6([BH2]CCCC6)[Si](C)(C)C)[O]7CC[O]3CC[O]4CC[O]5CC[O]1CC[O]2CC7
• Title of publication: 1,2-BN Cyclohexane: Synthesis, Structure, Dynamics, and Reactivity
• Authors of publication: Wei Luo; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13006 - 13009
• a: 15.3393 ± 0.0011 Å
• b: 9.7577 ± 0.0007 Å
• c: 17.4261 ± 0.0013 Å
• α: 90°
• β: 98.999 ± 0.001°
• γ: 90°
• Cell volume: 2576.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No