Information card for entry 7116799

Structure parameters

• Formula: C42 H57 N O2 Zr
• Calculated formula: C42 H57 N O2 Zr
• SMILES: [Zr]12(N(Cc3c(O1)c(cc(c3)C(C)(C)C)C13CC4CC(C3)CC(C1)C4)[C@H](C[O]2CC)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: 25.473 ± 0.004 Å
• b: 25.473 ± 0.004 Å
• c: 15.017 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8439 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No