Information card for entry 7017984

Structure parameters

• Formula: C21 H8 B Cl F10 N2
• Calculated formula: C21 H8 B Cl F10 N2
• SMILES: [B]([NH]=c1[nH]c2c(cc1)cccc2)(Cl)(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: 9.9317 ± 0.0004 Å
• b: 17.7746 ± 0.0008 Å
• c: 11.337 ± 0.0006 Å
• α: 90°
• β: 97.843 ± 0.002°
• γ: 90°
• Cell volume: 1982.62 ± 0.16 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: 0.0476
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No