Information card for entry 4130021

Structure parameters

• Formula: C38 H18 B Co F10 O2
• Calculated formula: C38 H18 B Co F10 O2
• SMILES: Fc1c(F)c(F)c(c(F)c1F)[B]1(Oc2c3c4c(ccc3)ccc3c4c(c2O1)ccc3)c1c(F)c(F)c(F)c(F)c1F.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 25.3133 ± 0.0018 Å
• b: 15.9662 ± 0.0018 Å
• c: 16.4 ± 0.0013 Å
• α: 90°
• β: 117.857 ± 0.007°
• γ: 90°
• Cell volume: 5860.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No