Information card for entry 4128367

Structure parameters

• Formula: C38 H45 B Cl Ir N2 O Si
• Calculated formula: C38 H45 B Cl Ir N2 O Si
• SMILES: [Ir]1234(B5OC([C@@H](N5c5[n]1cccc5)C(C)C)(c1ccccc1)c1ccccc1)(Cl)([Si](c1ccccc1)(C)C)[CH]1CC[CH]2=[CH]3CC[CH]4=1
• Title of publication: Chiral Bidentate Boryl Ligand Enabled Iridium-Catalyzed Asymmetric C(sp²)-H Borylation of Diarylmethylamines.
• Authors of publication: Zou, Xiaoliang; Zhao, Haonan; Li, Yinwu; Gao, Qian; Ke, Zhuofeng; Senmiao Xu, ?
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 13
• Pages of publication: 5334 - 5342
• a: 12.233 ± 0.0001 Å
• b: 18.2364 ± 0.0001 Å
• c: 19.0123 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4241.38 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No