Information card for entry 4130018

Structure parameters

• Formula: C20 H8 B F5 O2
• Calculated formula: C20 H8 B F5 O2
• SMILES: Fc1c(F)c(F)c(B2Oc3c(O2)c2c(c4c3cccc4)cccc2)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: 7.047 ± 0.002 Å
• b: 14.854 ± 0.005 Å
• c: 15.221 ± 0.006 Å
• α: 90°
• β: 97.455 ± 0.01°
• γ: 90°
• Cell volume: 1579.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.03 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: 0.1157
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No