Information card for entry 4127698

Structure parameters

• Formula: C30 H46 B2 N2 O4
• Calculated formula: C30 H46 B2 N2 O4
• SMILES: B1(c2nc(cc(c2)C(C)(C)C)c2cc(cc(B3OC(C)(C)C(C)(C)O3)n2)C(C)(C)C)OC(C)(C)C(C)(C)O1
• Title of publication: Origin of the Difference in Reactivity between Ir Catalysts for the Borylation of C-H Bonds.
• Authors of publication: Oeschger, Raphael J.; Larsen, Matthew A.; Bismuto, Alessandro; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16479 - 16485
• a: 14.0153 ± 0.0003 Å
• b: 11.1661 ± 0.0003 Å
• c: 19.0586 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2982.6 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No