Information card for entry 4107256

Structure parameters

• Formula: C43 H29 B F20 Si
• Calculated formula: C43 H29 B F20 Si
• SMILES: [Si](C1C(=C[C+](C=C1)C)C)(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(cc(ccc1)C)C
• Title of publication: Silylium-Arene Adducts: An Experimental and Theoretical Study
• Authors of publication: Muhammad Farooq Ibad; Peter Langer; Axel Schulz; Alexander Villinger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 21016 - 21027
• a: 14.4403 ± 0.0007 Å
• b: 18.165 ± 0.0009 Å
• c: 17.1757 ± 0.0008 Å
• α: 90°
• β: 114.682 ± 0.001°
• γ: 90°
• Cell volume: 4093.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No