Information card for entry 1549084

Structure parameters

• Formula: C66 H98 B2 Li2 O7
• Calculated formula: C66 H98 B2 Li2 O7
• SMILES: C(#CC(C)(C)C)[B]1(c2c(ccc(c2)C(C)(C)C)c2c(cc(cc2)C(C)(C)C)[B]21c1c(ccc(c1)C(C)(C)C)c1c2cc(cc1)C(C)(C)C)[H][Li]([O]1CCCC1)[O]1CCCC1.[Li]123([O]4CC[O]1CC[O]2CC[O]3CC4)[O]1CCCC1
• 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: 12.9451 ± 0.0008 Å
• b: 18.3459 ± 0.0007 Å
• c: 27.0962 ± 0.0017 Å
• α: 90°
• β: 101.393 ± 0.005°
• γ: 90°
• Cell volume: 6308.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No