Information card for entry 4107253

Structure parameters

• Formula: C36 H21 B F20 Si
• Calculated formula: C36 H21 B F20 Si
• SMILES: [Si]([CH]1=CC=C(C=C1)CCC)(C)(C)C.[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)c1c(c(c(c(c1F)F)F)F)F
• 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: 22.1413 ± 0.0007 Å
• b: 16.9067 ± 0.0005 Å
• c: 18.9409 ± 0.0006 Å
• α: 90°
• β: 92.176 ± 0.001°
• γ: 90°
• Cell volume: 7085.2 ± 0.4 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: 0.0718
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No