Information card for entry 4080247

Structure parameters

• Formula: C33 H38 B Ca F15 O2 Si3
• Calculated formula: C33 H38 B Ca F15 O2 Si3
• SMILES: [Ca]12([H][Si](C1([SiH](C)C)[SiH](C)C)(C)C)([F]c1c(c(c(c(c1[BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)[F]2)F)F)F)F)([O]1CCCC1)[O]1CCCC1
• Title of publication: Intermolecular β-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds
• Authors of publication: Yan, KaKing; Schoendorff, George; Upton, Brianna M.; Ellern, Arkady; Windus, Theresa L.; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1300
• a: 11.0485 ± 0.0015 Å
• b: 23.131 ± 0.003 Å
• c: 15.359 ± 0.002 Å
• α: 90°
• β: 96.616 ± 0.002°
• γ: 90°
• Cell volume: 3899.1 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No