Information card for entry 7116805

Structure parameters

• Formula: C49 H51 N O2 Zr
• Calculated formula: C49 H51 N O2 Zr
• SMILES: [Zr]12(Oc3c(C[N]42[C@H](CO1)CCC4)cc(cc3C(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: 10.249 ± 0.004 Å
• b: 10.086 ± 0.004 Å
• c: 20.139 ± 0.008 Å
• α: 90°
• β: 102.78 ± 0.007°
• γ: 90°
• Cell volume: 2030.2 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No