Information card for entry 7051821

Structure parameters

• Formula: C63 H60 Cl2 N2 O4 Ti
• Calculated formula: C63 H60 Cl2 N2 O4 Ti
• SMILES: [Ti]1234([N]5([C@H](C(O1)(c1ccccc1)c1ccccc1)CCC5)CC(O2)(c1ccccc1)c1ccccc1)[N]1([C@H](C(O3)(c2ccccc2)c2ccccc2)CCC1)CC(O4)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 11.9885 ± 0.0005 Å
• b: 19.3301 ± 0.0009 Å
• c: 22.2363 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5153 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No