Information card for entry 4130020

Structure parameters

• Formula: C46 H38 B Co F10 O2
• Calculated formula: C46 H38 B Co F10 O2
• SMILES: [Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.Fc1c(F)c(F)c(c(F)c1F)[B]1(Oc2c3ccccc3c3c(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: 11.0423 ± 0.0008 Å
• b: 16.9039 ± 0.0013 Å
• c: 21.2807 ± 0.0014 Å
• α: 90°
• β: 97.057 ± 0.003°
• γ: 90°
• Cell volume: 3942.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 6
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0642
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No