Information card for entry 4087726

Structure parameters

• Formula: C50 H31 B F15 O2 P
• Calculated formula: C50 H31 B F15 O2 P
• SMILES: c1(c(c(c(c(c1[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)OC(=C\C(=C)[P+](c1c(C)cccc1)(c1c(cccc1)C)c1c(cccc1)C)\c1ccc(cc1)OC)F)F)F)F)F
• Title of publication: Diverging Pathways in the Activation of Allenes with Lewis Acids and Bases: Addition, 1,2-Carboboration, and Cyclization
• Authors of publication: Melen, Rebecca L.; Wilkins, Lewis C.; Kariuki, Benson M.; Wadepohl, Hubert; Gade, Lutz H.; Hashmi, A. Stephen K.; Stephan, Douglas W.; Hansmann, Max M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 4127
• a: 11.7467 ± 0.0002 Å
• b: 22.3776 ± 0.0004 Å
• c: 17.2697 ± 0.0003 Å
• α: 90°
• β: 105.026 ± 0.0018°
• γ: 90°
• Cell volume: 4384.35 ± 0.14 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: 0.0427
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No