Information card for entry 1549089

Structure parameters

• Formula: C70 H84 B2 O
• Calculated formula: C70 H84 B2 O
• SMILES: [O]1(CCCC1)[B]1(CCB2c3c(ccc(c3)C(C)(C)C)c3c2cc(cc3)C(C)(C)C)c2c(ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 10.4041 ± 0.0003 Å
• b: 11.5484 ± 0.0003 Å
• c: 25.736 ± 0.0007 Å
• α: 79.323 ± 0.002°
• β: 85.313 ± 0.002°
• γ: 81.22 ± 0.002°
• Cell volume: 2998.51 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No