Information card for entry 4065826

Structure parameters

• Common name: (C6F5)H2BS(CH3)2
• Formula: C8 H8 B F5 S
• Calculated formula: C8 H8 B F5 S
• SMILES: [BH2]([S](C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and Structure of the Dimethyl Sulfide Adducts of Mono- and Bis(pentafluorophenyl)borane
• Authors of publication: Fuller, Anna-Marie; Hughes, David L.; Lancaster, Simon J.; White, Callum M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 2194
• a: 12.1602 ± 0.0006 Å
• b: 6.0157 ± 0.0003 Å
• c: 13.4785 ± 0.0007 Å
• α: 90°
• β: 99.859 ± 0.005°
• γ: 90°
• Cell volume: 971.42 ± 0.09 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No