Information card for entry 1549088

Structure parameters

• Formula: C43 H54 B2
• Calculated formula: C43 H54 B2
• SMILES: B1(c2c(ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C)CCCB1c2c(ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C
• 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: 41.344 ± 0.003 Å
• b: 14.272 ± 0.0012 Å
• c: 6.1349 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3620 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No