Information card for entry 4079461

Structure parameters

• Formula: C44 H52 Cl2 N2 O4 Zr
• Calculated formula: C44 H52 Cl2 N2 O4 Zr
• SMILES: c12c(cc(cc1c1[n](c3cc(ccc3o1)C)[Zr]1(O2)(Cl)([n]2c(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O1)oc1c2cc(cc1)C)Cl)C(C)(C)C)C(C)(C)C
• Title of publication: Titanium and Zirconium Catalysts with [N,O] Ligands: Syntheses, Characterization, and Their Catalytic Properties for Olefin Polymerization
• Authors of publication: Shi, Xiao-Chao; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7198
• a: 23.524 ± 0.014 Å
• b: 18.027 ± 0.014 Å
• c: 17.301 ± 0.015 Å
• α: 90°
• β: 125.36 ± 0.02°
• γ: 90°
• Cell volume: 5983 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No