Information card for entry 4033259

Structure parameters

• Formula: C114 H120 I N2 O2 Yb
• Calculated formula: C114 H120 I N2 O2 Yb
• SMILES: [Yb]12(I)(Oc3c(cc(cc3C=[N]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C=[N]2c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C.c1cc(ccc1)C.c1ccccc1C
• Title of publication: Ytterbium-Catalyzed Hydroboration of Aldehydes and Ketones.
• Authors of publication: Wang, Weifan; Shen, Xingchao; Zhao, Fengyi; Jiang, Huan; Yao, Weiwei; Pullarkat, Sumod A.; Xu, Li; Ma, Mengtao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 17.7803 ± 0.0006 Å
• b: 25.6504 ± 0.0008 Å
• c: 20.8183 ± 0.0006 Å
• α: 90°
• β: 92.2807 ± 0.0011°
• γ: 90°
• Cell volume: 9487.1 ± 0.5 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 130.99 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No