Information card for entry 4068744

Structure parameters

• Formula: C86 H84 N6 O2 P2 Zr
• Calculated formula: C86 H84 N6 O2 P2 Zr
• SMILES: [Zr]12([O]=P(N1c1c(c3c(N(C)C)ccc4c3cccc4)c3c(cc1)cccc3)(c1ccccc1)c1ccccc1)([O]=P(N2c1c(c2c(N(C)C)ccc3c2cccc3)c2c(cc1)cccc2)(c1ccccc1)c1ccccc1)(N(C)C)N(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Synthesis of Group 4 Metal Amides with New Chiral Biaryldiamine-Based Ligands and Their Use as Catalysts for Asymmetric Hydroamination/Cyclization
• Authors of publication: Zi, Guofu; Liu, Xue; Xiang, Li; Song, Haibin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1127
• a: 11.0556 ± 0.0019 Å
• b: 25.058 ± 0.004 Å
• c: 13.143 ± 0.002 Å
• α: 90°
• β: 101.197 ± 0.004°
• γ: 90°
• Cell volume: 3571.7 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No