Information card for entry 7108587

Structure parameters

• Formula: C28 H30 B F12 O2 P Si3
• Calculated formula: C28 H30 B F12 O2 P Si3
• SMILES: C(P([Si](C)(C)C)[Si](C)(C)C)(=[O][B](c1c(c(cc(c1F)F)F)F)(c1c(c(cc(c1F)F)F)F)c1c(c(cc(c1F)F)F)F)O[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: 9.5675 ± 0.0004 Å
• b: 19.0878 ± 0.0008 Å
• c: 18.8223 ± 0.0009 Å
• α: 90°
• β: 93.567 ± 0.002°
• γ: 90°
• Cell volume: 3430.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No