Information card for entry 7002556

Structure parameters

• Formula: C20 H22 Cl3 N O S Ti
• Calculated formula: C20 H22 Cl3 N O S Ti
• SMILES: [Ti]12(Cl)(Cl)(Cl)[S](CC[N]2=C(C=C(O1)c1ccccc1)c1ccccc1)C(C)C
• Title of publication: Synthesis, characterization, and catalytic behaviours of β-carbonylenamine-derived [O−NS]TiCl3 complexes in ethylene homo- and copolymerization
• Authors of publication: Yang, Xiao-Hong; Wang, Zheng; Sun, Xiu-Li; Tang, Yong
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8945 - 8954
• a: 7.0434 ± 0.001 Å
• b: 11.213 ± 0.0015 Å
• c: 28.939 ± 0.004 Å
• α: 90°
• β: 96.423 ± 0.003°
• γ: 90°
• Cell volume: 2271.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No