Information card for entry 7002565

Structure parameters

• Formula: C36 H36 Cl2 N2 O2 S2 Ti
• Calculated formula: C36 H36 Cl2 N2 O2 S2 Ti
• SMILES: [Ti]12(Cl)(Cl)([n]3c(sc4c3cccc4)c3c(O1)c(cc(c3)C)C(C)(C)C)[n]1c(sc3c1cccc3)c1c(O2)c(cc(c1)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: 15.359 ± 0.006 Å
• b: 16.453 ± 0.007 Å
• c: 16.708 ± 0.007 Å
• α: 90°
• β: 93.492 ± 0.006°
• γ: 90°
• Cell volume: 4214 ± 3 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: 0.1393
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No