Information card for entry 4129972

Structure parameters

• Formula: C25 H41 B3 O6
• Calculated formula: C25 H41 B3 O6
• SMILES: C(c1ccccc1)(B1OC(C(C)(C)O1)(C)C)(B1OC(C)(C)C(C)(C)O1)B1OC(C(C)(C)O1)(C)C
• Title of publication: Cobalt-Catalyzed Benzylic Borylation: Enabling Polyborylation and Functionalization of Remote, Unactivated C(sp(3))-H Bonds.
• Authors of publication: Palmer, W. Neil; Obligacion, Jennifer V.; Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 766 - 769
• a: 10.8115 ± 0.0011 Å
• b: 15.2429 ± 0.0014 Å
• c: 16.7747 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2764.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No