Information card for entry 4119122

Structure parameters

• Formula: C25 H9 B F15 N
• Calculated formula: C25 H9 B F15 N
• SMILES: [n]1([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(C)cccc1C
• Title of publication: Lutidine/B(C6F5)3: At the Boundary of Classical and Frustrated Lewis Pair Reactivity
• Authors of publication: Geier, Stephen J.; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 10
• Pages of publication: 3476 - 3477
• a: 12.8108 ± 0.0004 Å
• b: 13.4663 ± 0.0004 Å
• c: 13.3937 ± 0.0004 Å
• α: 90°
• β: 100.156 ± 0.002°
• γ: 90°
• Cell volume: 2274.4 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No