Information card for entry 4068857

Structure parameters

• Formula: C72 H76 N4 O8 S4 Ti4
• Calculated formula: C72 H76 N4 O8 S4 Ti4
• SMILES: c12[N]3=Cc4c(O[Ti]53(O[Ti]36([N](c7c(cccc7)S6)=Cc6c(O3)c(cc(c6)C)C(C)(C)C)O[Ti]36([N](c7c(cccc7)S6)=Cc6c(O3)c(cc(c6)C)C(C)(C)C)O[Ti]36([N](c7c(cccc7)S6)=Cc6c(O3)c(cc(c6)C)C(C)(C)C)O5)Sc1cccc2)c(cc(c4)C)C(C)(C)C
• Title of publication: Syntheses, Reactions, and Ethylene Polymerization of Titanium Complexes with [N, O, S] Ligands
• Authors of publication: Jia, Ai-Quan; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1872
• a: 24.455 ± 0.006 Å
• b: 24.455 ± 0.006 Å
• c: 13.684 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8184 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.2052
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.653
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No