Information card for entry 7030597

Structure parameters

• Formula: C28 H20 Cl2 N2 O2 S2 Zr
• Calculated formula: C28 H20 Cl2 N2 O2 S2 Zr
• SMILES: [Zr]12([n]3c(sc4c3cccc4)c3c(O1)c(ccc3)C)([n]1c(sc3c1cccc3)c1c(O2)c(ccc1)C)(Cl)Cl
• 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: 28.606 ± 0.008 Å
• b: 30.227 ± 0.009 Å
• c: 13.172 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11389 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002566
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No