Information card for entry 7055792

Structure parameters

• Chemical name: Ti2
• Formula: C26 H26 Cl4 N2 O4 Ti
• Calculated formula: C26 H26 Cl4 N2 O4 Ti
• SMILES: [C@H]12CCCC[C@@H]1[N]1=Cc3cc(cc(c3O[Ti]341([N]([C@@H]1[C@H](CCCC1)O4)=Cc1cc(cc(c1O3)Cl)Cl)O2)Cl)Cl.[C@@H]12CCCC[C@H]1[N]1=Cc3cc(cc(c3O[Ti]341([N]([C@H]1[C@@H](CCCC1)O4)=Cc1cc(cc(c1O3)Cl)Cl)O2)Cl)Cl
• Title of publication: Synthesis and structural characterization of titanium and zirconium complexes containing half-salen ligands as catalysts for polymerization reactions
• Authors of publication: Mandal, Mrinmay; Monkowius, Uwe; Chakraborty, Debashis
• Journal of publication: New J. Chem.
• Year of publication: 2016
• a: 10.3126 ± 0.0003 Å
• b: 12.8248 ± 0.0005 Å
• c: 12.9776 ± 0.0004 Å
• α: 63.2283 ± 0.0019°
• β: 68.1217 ± 0.0013°
• γ: 66.2981 ± 0.0014°
• Cell volume: 1364.07 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No