Information card for entry 7024961

Structure parameters

• Formula: C38 H38 N4 O4 S2 Zr
• Calculated formula: C38 H38 N4 O4 S2 Zr
• SMILES: [Zr]123(N(S(=[O]2)(=O)c2ccc(cc2)C)c2c(c4c(cc2)cccc4)c2c(N1S(=[O]3)(=O)c1ccc(cc1)C)ccc1c2cccc1)(N(C)C)N(C)C
• Title of publication: Synthesis and characterization of group 4 metal amides with new C2-symmetric binaphthyldiamine-based ligands and their use as catalysts for asymmetric hydroamination/cyclization.
• Authors of publication: Zi, Guofu; Zhang, Furen; Xiang, Li; Chen, Yue; Fang, Weihai; Song, Haibin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 4048 - 4061
• a: 20.7957 ± 0.0019 Å
• b: 20.7957 ± 0.0019 Å
• c: 17.2989 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7481.1 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No