Information card for entry 4121076

Structure parameters

• Formula: C38 H64 B Na O7 Si3
• Calculated formula: C34 H55.202 B Na O6 Si3
• SMILES: [BH](c1ccccc1)(c1ccccc1)c1ccccc1.C[Si]1(C)C2[Si]([O]3[Na]45([O]1CC[O]4C)([O](C)CC3)[O](C)CC[O]5[Si]2(C)C)(C)C
• Title of publication: A Zwitterionic Carbanion Frustrated by Boranes - Dihydrogen Cleavage with Weak Lewis Acids via an "Inverse" Frustrated Lewis Pair Approach
• Authors of publication: Hui Li; Adelia J. A. Aquino; David B. Cordes; Fernando Hung-Low; William L. Hase; Clemens Krempner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16066 - 16069
• a: 12.568 ± 0.003 Å
• b: 12.568 ± 0.003 Å
• c: 15.851 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2168.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No