Information card for entry 4126986

Structure parameters

• Formula: C52 H82 B2 Li2 N2 O2
• Calculated formula: C52 H82 B2 Li2 N2 O2
• SMILES: [B]123(=C4C(C)(C)CC(C)(N4c4c(C(C)C)cccc4C(C)C)C)[CH]45=[CH]67[B]89(=C%10C(C)(C)CC(C)(N%10c%10c(C(C)C)cccc%10C(C)C)C)[CH]%10%11=[CH]1([Li]2468%10[O]1CCCC1)[Li]3579%11[O]1CCCC1
• Title of publication: Half-Sandwich Complexes of an Extremely Electron-Donating, Redox-Active η6-Diborabenzene Ligand.
• Authors of publication: Böhnke, Julian; Braunschweig, Holger; Jiménez-Halla, J Oscar C; Krummenacher, Ivo; Stennett, Tom E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.912 ± 0.009 Å
• b: 10.648 ± 0.006 Å
• c: 17.003 ± 0.012 Å
• α: 90°
• β: 115.15 ± 0.03°
• γ: 90°
• Cell volume: 2444 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0845
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No