Information card for entry 4080061

Structure parameters

• Formula: C37 H16 B F15 S
• Calculated formula: C37 H16 B F15 S
• SMILES: [S+]1(C(=C([B](C=C1C(=C)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: 11.3791 ± 0.0005 Å
• b: 11.817 ± 0.0015 Å
• c: 15.399 ± 0.002 Å
• α: 82.695 ± 0.007°
• β: 79.436 ± 0.005°
• γ: 71.08 ± 0.005°
• Cell volume: 1920.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No