Information card for entry 7017983

Structure parameters

• Formula: C18 H5 B Cl F13 N2
• Calculated formula: C18 H5 B Cl F13 N2
• SMILES: [B]([NH]=c1[nH]c(ccc1)C(F)(F)F)(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: 10.2702 ± 0.0003 Å
• b: 31.6155 ± 0.001 Å
• c: 12.3047 ± 0.0004 Å
• α: 90°
• β: 92.436 ± 0.002°
• γ: 90°
• Cell volume: 3991.7 ± 0.2 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: 0.0637
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No