Information card for entry 7108586

Structure parameters

• Formula: C30 H39 B F12 P Si4
• Calculated formula: C30 H39 B F12 P Si4
• SMILES: c1(F)c([BH](c2c(c(cc(c2F)F)F)F)c2c(c(cc(c2F)F)F)F)c(c(cc1F)F)F.[P+]([Si](C)(C)C)([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Silyl-migrations in frustrated Lewis pair chemistry: reactions of (CH3)3Si)3P and B(C6F4H)3 with H2 and CO2
• Authors of publication: Katsuhiko Takeuchi; Douglas W. Stephan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11304
• a: 14.0075 ± 0.0012 Å
• b: 14.0075 ± 0.0012 Å
• c: 34.296 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5827.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No