Information card for entry 4513384

Structure parameters

• Common name: (R,R,SN-R,R,SN)-Ti-4A
• Formula: C76 H78 N4 O11 Ti2
• Calculated formula: C76 H78 N4 O11 Ti2
• SMILES: [Ti]123(O[Ti]456(Oc7c(C=[N]5[C@@H]5CCCC[C@H]5[NH]6Cc5c(O4)c(cc(c5)C(=O)C)c4ccccc4)cc(cc7c4ccccc4)C(=O)C)OCC)(OCC)Oc4c(C=[N]2[C@@H]2CCCC[C@H]2[NH]3Cc2cc(cc(c2O1)c1ccccc1)C(=O)C)cc(cc4c1ccccc1)C(=O)C
• Title of publication: Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes
• Authors of publication: Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 4673
• a: 19.0457 ± 0.0003 Å
• b: 19.0457 ± 0.0003 Å
• c: 41.0671 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12900.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No