Information card for entry 7030599

Structure parameters

• Formula: C18 H19 Cl4 N O2 S Zr
• Calculated formula: C18 H19 Cl4 N O2 S Zr
• SMILES: [Zr](Cl)(Cl)(Cl)(Cl)([O]=c1c(cccc1=C1Nc2c(S1)cccc2)C)[O]1CCCC1
• 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: 7.223 ± 0.004 Å
• b: 12.381 ± 0.007 Å
• c: 12.661 ± 0.007 Å
• α: 90.178 ± 0.007°
• β: 90.091 ± 0.007°
• γ: 106.687 ± 0.007°
• Cell volume: 1084.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.1399
• Weighted residual factors for significantly intense reflections: 0.3855
• Weighted residual factors for all reflections included in the refinement: 0.3891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002568
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No