Information card for entry 4087734

Structure parameters

• Formula: C49 H28 B Cl F15 O P
• Calculated formula: C49 H28 B Cl F15 O P
• SMILES: [P+](C(=C)/C=C(OB(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)\c1ccc(Cl)cc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 13.0092 ± 0.0002 Å
• b: 15.1502 ± 0.0002 Å
• c: 22.7586 ± 0.0003 Å
• α: 90°
• β: 104.42 ± 0.0016°
• γ: 90°
• Cell volume: 4344.23 ± 0.11 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 7
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No