Information card for entry 4130019

Structure parameters

• Formula: C26 H8 B F10 O2
• Calculated formula: C26 H8 B F10 O2
• SMILES: Fc1c(F)c(F)c(F)c(F)c1B1(Oc2c3c(cccc3)c3c(c2O1)cccc3)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Stable Borocyclic Radicals via Frustrated Lewis Pair Hydrogenations.
• Authors of publication: Longobardi, Lauren E.; Liu, Lei; Grimme, Stefan; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2500 - 2503
• a: 13.1089 ± 0.001 Å
• b: 23.2919 ± 0.0019 Å
• c: 14.0746 ± 0.0009 Å
• α: 90°
• β: 99.583 ± 0.004°
• γ: 90°
• Cell volume: 4237.4 ± 0.5 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 5
• 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: 0.1681
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No