Information card for entry 7055791

Structure parameters

• Chemical name: Ti3
• Formula: C42 H64 N2 O7 Ti2
• Calculated formula: C42 H64 N2 O7 Ti2
• SMILES: [Ti]123(O[Ti]45([O]1[C@H]1[C@H]([N]5=Cc5c(O4)c(cc(c5)C)C(C)(C)C)CCCC1)OC(C)C)([N]([C@@H]1[C@@H](O3)CCCC1)=Cc1c(c(C(C)(C)C)cc(c1)C)O2)OC(C)C.[Ti]123(O[Ti]45([O]1[C@@H]1[C@@H]([N]5=Cc5c(O4)c(cc(c5)C)C(C)(C)C)CCCC1)OC(C)C)([N]([C@H]1[C@H](O3)CCCC1)=Cc1c(c(C(C)(C)C)cc(c1)C)O2)OC(C)C
• 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: 14.9452 ± 0.0005 Å
• b: 18.7424 ± 0.0006 Å
• c: 18.6507 ± 0.0005 Å
• α: 90°
• β: 107.16 ± 0.001°
• γ: 90°
• Cell volume: 4991.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No