Information card for entry 7017986

Structure parameters

• Formula: C18 H8 B Cl F10 N2
• Calculated formula: C18 H8 B Cl F10 N2
• SMILES: [nH]1c(=[NH][B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)Cl)cccc1C
• 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: 24.9904 ± 0.0018 Å
• b: 13.1642 ± 0.0011 Å
• c: 11.2738 ± 0.0008 Å
• α: 90°
• β: 91.412 ± 0.004°
• γ: 90°
• Cell volume: 3707.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1876
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No