Information card for entry 7051819

Structure parameters

• Formula: C40 H50 N2 O4 Ti
• Calculated formula: C40 H50 N2 O4 Ti
• SMILES: [C@@H](C)(c1ccccc1)[N]12C[C@H](O[Ti]342(OC(C1)(C)C)[N]([C@H](C)c1ccccc1)(C[C@H](O3)c1ccccc1)CC(O4)(C)C)c1ccccc1
• Title of publication: Titanium complexes based on chiral enantiopure dialkanolamines: synthesis, structures and catalytic activity
• Authors of publication: Zaitsev, Kirill V.; Bermeshev, Maxim V.; Samsonov, Alexey A.; Oprunenko, Juri F.; Churakov, Andrei V.; Howard, Judith A. L.; Karlov, Sergey S.; Zaitseva, Galina S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 1415
• a: 10.8805 ± 0.0014 Å
• b: 17.269 ± 0.002 Å
• c: 18.868 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3545.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No