Information card for entry 1549082

Structure parameters

• Formula: C56 H85 B2 Li O4
• Calculated formula: C56 H85 B2 Li O4
• SMILES: c12c(ccc(c1)C(C)(C)C)c1c(cc(cc1)C(C)(C)C)[B]1(c3c(ccc(c3)C(C)(C)C)c3c1cc(cc3)C(C)(C)C)[H][BH2]2.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O](CC)CC
• Title of publication: A redox-active diborane platform performs C(sp³)-H activation and nucleophilic substitution reactions.
• Authors of publication: Kaese, Thomas; Trageser, Timo; Budy, Hendrik; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3881 - 3891
• a: 10.7242 ± 0.0012 Å
• b: 21.4641 ± 0.0016 Å
• c: 24.027 ± 0.003 Å
• α: 90°
• β: 97.208 ± 0.009°
• γ: 90°
• Cell volume: 5487 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.1344
• Weighted residual factors for significantly intense reflections: 0.2573
• Weighted residual factors for all reflections included in the refinement: 0.2877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.443
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No