Information card for entry 7017982

Structure parameters

• Formula: C27 H8 B F15 N2
• Calculated formula: C27 H8 B F15 N2
• SMILES: c1cc2c(cc1)[nH]c(cc2)=[NH][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 9.804 ± 0.0003 Å
• b: 9.9703 ± 0.0004 Å
• c: 14.3432 ± 0.0005 Å
• α: 90.24 ± 0.002°
• β: 109 ± 0.002°
• γ: 113.8 ± 0.002°
• Cell volume: 1197.93 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No