Information card for entry 7151914

Structure parameters

• Formula: C11 H7 B F9 N3
• Calculated formula: C11 H7 B F9 N3
• SMILES: n1n(c[n+]2CCCc12)c1c(F)c(F)c(F)c(F)c1F.[B](F)(F)(F)[F-]
• Title of publication: Organic base effects in NHC promoted O- to C-carboxyl transfer; chemoselectivity profiles, mechanistic studies and domino catalysis.
• Authors of publication: Campbell, Craig D.; Collett, Christopher J.; Thomson, Jennifer E.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4205 - 4218
• a: 8.2061 ± 0.0017 Å
• b: 7.6948 ± 0.0016 Å
• c: 10.792 ± 0.002 Å
• α: 90°
• β: 101.725 ± 0.005°
• γ: 90°
• Cell volume: 667.2 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No