Information card for entry 4121074

Structure parameters

• Formula: C41 H72 B Na O6 Si3
• Calculated formula: C41 H72 B Na O6 Si3
• SMILES: [Na]12345[O]([Si](C([Si]([O]2CC[O]3C)(C)C)[Si]([O]4CC[O]5C)(C)C)(C)C)CC[O]1C.[BH2](c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)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: 10.9699 ± 0.0013 Å
• b: 11.6213 ± 0.0014 Å
• c: 19.956 ± 0.002 Å
• α: 101.521 ± 0.0013°
• β: 95.0592 ± 0.0013°
• γ: 110.959 ± 0.0012°
• Cell volume: 2292.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No