Information card for entry 7117015

Structure parameters

• Formula: C33 H27 B F15 P S
• Calculated formula: C33 H27 B F15 P S
• SMILES: S1C(=C([B](C\1=C(C)\C([P+](C)(C)C)(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)C(C)(C)C
• Title of publication: Thiophene synthesis via 1,1-carboboration
• Authors of publication: Eller, Christina; Kehr, Gerald; Daniliuc, Constantin G.; Stephan, Douglas W.; Erker, Gerhard
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 33
• Pages of publication: 7226 - 7229
• a: 10.6872 ± 0.0006 Å
• b: 20.2903 ± 0.0012 Å
• c: 16.7936 ± 0.0009 Å
• α: 90°
• β: 96.71 ± 0.002°
• γ: 90°
• Cell volume: 3616.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No