Information card for entry 7017978

Structure parameters

• Formula: C31 H22 B2 F15 N O2
• Calculated formula: C31 H22 B2 F15 N O2
• SMILES: [nH+]1c(cc(B2OC(C)(C)C(O2)(C)C)cc1C)C.[BH-](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
• Title of publication: Reactions of substituted pyridines with electrophilic boranes.
• Authors of publication: Caputo, Christopher B.; Geier, Stephen J.; Winkelhaus, Daniel; Mitzel, Norbert W.; Vukotic, V. Nicolas; Loeb, Stephen J.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2131 - 2139
• a: 10.8926 ± 0.0006 Å
• b: 11.0691 ± 0.0005 Å
• c: 14.317 ± 0.0008 Å
• α: 99.984 ± 0.002°
• β: 109.274 ± 0.002°
• γ: 95.546 ± 0.002°
• Cell volume: 1582.65 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No