Information card for entry 4073984

Structure parameters

• Formula: C31 H47 Cl O2 S2 Ti
• Calculated formula: C31 H47 Cl O2 S2 Ti
• SMILES: [Ti]123(Oc4c([S]2CC[S]3c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)(Cl)C
• Title of publication: Titanium Ester Enolate Complex Supported by a Tetradentate Bis(phenolato) Ligand: Synthesis, Structure, and Activity in Methacrylate Polymerization
• Authors of publication: Lian, Bing; Spaniol, Thomas P.; Okuda, Jun
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 26
• Pages of publication: 6653
• a: 15.968 ± 0.003 Å
• b: 12.0901 ± 0.0019 Å
• c: 17.509 ± 0.003 Å
• α: 90°
• β: 104.801 ± 0.004°
• γ: 90°
• Cell volume: 3268 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No