Information card for entry 7116810

Structure parameters

• Formula: C72 H87 N5 O4 Zr2
• Calculated formula: C72 H87 N5 O4 Zr2
• SMILES: [Zr]123(N(C(C)(C)C)[Zr]45([O]1CC[N]3(Cc1cc(cc(c1O2)C(c1ccccc1)(c1ccccc1)c1ccccc1)C)C)(OCC[N]4(Cc1cc(cc(c1O5)C(c1ccccc1)(c1ccccc1)c1ccccc1)C)C)NC(C)(C)C)NC(C)(C)C
• 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: 12.0652 ± 0.0019 Å
• b: 13.096 ± 0.002 Å
• c: 23.377 ± 0.004 Å
• α: 100.831 ± 0.003°
• β: 93.008 ± 0.003°
• γ: 111.473 ± 0.003°
• Cell volume: 3346.2 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No