Information card for entry 7116807

Structure parameters

• Formula: C53 H59 N O2 Zr
• Calculated formula: C53 H59 N O2 Zr
• SMILES: [Zr]12([N]3([C@H](C(O2)(CC)CC)CCC3)Cc2cc(cc(c2O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Asymmetric hydroamination catalyzed by a new chiral zirconium system: reaction scope and mechanism
• Authors of publication: Xiaoguang Zhou; Bing Wei; Xiu-Li Sun; Yong Tang; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5751
• a: 10.5049 ± 0.0009 Å
• b: 20.1449 ± 0.0017 Å
• c: 20.7934 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4400.3 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No