Information card for entry 7002567

Structure parameters

• Formula: C36 H36 Cl2 N2 O2 S2 Zr
• Calculated formula: C36 H36 Cl2 N2 O2 S2 Zr
• SMILES: c12c(cc(cc1c1[n]([Zr]3(O2)([n]2c(c4c(c(cc(c4)C)C(C)(C)C)O3)sc3c2cccc3)(Cl)Cl)c2ccccc2s1)C)C(C)(C)C
• Title of publication: Syntheses, characterization, and ethylene polymerization of titanium and zirconium complexes with [N, O] ligands
• Authors of publication: Jia, Ai-Quan; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8838 - 8845
• a: 20.663 ± 0.01 Å
• b: 9.303 ± 0.004 Å
• c: 17.749 ± 0.008 Å
• α: 90°
• β: 92.766 ± 0.007°
• γ: 90°
• Cell volume: 3408 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No