Information card for entry 4130023

Structure parameters

• Formula: C33 H10 B Cl2 F15 O2
• Calculated formula: C33 H10 B Cl2 F15 O2
• SMILES: Fc1c(F)c(F)c(c(F)c1F)[B]([O]=C1C(=O)c2c(cccc2)c2c1cccc2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl
• 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: 10.9016 ± 0.0011 Å
• b: 11.8469 ± 0.0011 Å
• c: 11.8554 ± 0.0012 Å
• α: 84.408 ± 0.005°
• β: 80.506 ± 0.005°
• γ: 88.459 ± 0.005°
• Cell volume: 1502.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0285
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No