Information card for entry 4080057

Structure parameters

• Formula: C32 H10 B F15 S2
• Calculated formula: C32 H10 B F15 S2
• SMILES: [S]1([B](C(=C1Sc1ccccc1)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
• Title of publication: Facile 1,1-Carboboration Reactions of Acetylenic Thioethers
• Authors of publication: Eller, Christina; Kehr, Gerald; Daniliuc, Constantin G.; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 384
• a: 9.5288 ± 0.0004 Å
• b: 22.9858 ± 0.0005 Å
• c: 13.823 ± 0.0004 Å
• α: 90°
• β: 109.84 ± 0.002°
• γ: 90°
• Cell volume: 2847.9 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0425
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No