Information card for entry 4127650

Structure parameters

• Formula: C34 H34 B N3 O Si
• Calculated formula: C34 H34 B N3 O Si
• SMILES: B1(N([C@H]([C@H](c2ccccc2)N1c1ccccn1)c1ccccc1)c1ccccc1OC)[Si](c1ccccc1)(C)C
• Title of publication: Chiral Bidentate Boryl Ligand Enabled Iridium-Catalyzed Enantioselective C(sp³)-H Borylation of Cyclopropanes.
• Authors of publication: Shi, Yongjia; Gao, Qian; Xu, Senmiao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 27
• Pages of publication: 10599 - 10604
• a: 8.9019 ± 0.0017 Å
• b: 17.903 ± 0.003 Å
• c: 18.664 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2974.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No