Information card for entry 4080059

Structure parameters

• Formula: C41 H18 B F15 S
• Calculated formula: C41 H18 B F15 S
• SMILES: [S+]1(C(=C([B](C=C1c1ccc(cc1)C)(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)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: 11.7157 ± 0.0003 Å
• b: 20.1899 ± 0.0008 Å
• c: 15.8328 ± 0.0007 Å
• α: 90°
• β: 106.072 ± 0.002°
• γ: 90°
• Cell volume: 3598.7 ± 0.2 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: 0.0487
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No