Information card for entry 7055793

Structure parameters

• Chemical name: Ti1
• Formula: C36 H50 N2 O4 Ti
• Calculated formula: C36 H50 N2 O4 Ti
• SMILES: c12C=[N]3[Ti]45([N](=Cc6c(c(cc(c6)C)C(C)(C)C)O4)[C@H]4[C@H](O5)CCCC4)(Oc1c(cc(c2)C)C(C)(C)C)O[C@@H]1CCCC[C@@H]31.c12C=[N]3[Ti]45([N](=Cc6c(c(cc(c6)C)C(C)(C)C)O4)[C@@H]4[C@@H](O5)CCCC4)(Oc1c(cc(c2)C)C(C)(C)C)O[C@H]1CCCC[C@H]31
• 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
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9824 - 9839
• a: 14.4864 ± 0.0009 Å
• b: 17.4311 ± 0.0013 Å
• c: 16.5711 ± 0.0016 Å
• α: 90°
• β: 104.72 ± 0.003°
• γ: 90°
• Cell volume: 4047.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No