Information card for entry 7116802

Structure parameters

• Formula: C53 H61 N O2 Zr
• Calculated formula: C53 H61 N O2 Zr
• SMILES: [Zr]12(N(Cc3c(O1)c(cc(c3)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](C[O]2C(C)(C)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: 10.0708 ± 0.001 Å
• b: 16.4364 ± 0.0016 Å
• c: 29.62 ± 0.003 Å
• α: 90°
• β: 91.34 ± 0.002°
• γ: 90°
• Cell volume: 4901.6 ± 0.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1365
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No