Information card for entry 4513385

Structure parameters

• Common name: (/l,R,R,SN-/l,R,R,SN)-1B
• Formula: C65 H61 Cl3 N4 O6 Ti2
• Calculated formula: C65 H61 Cl3 N4 O6 Ti2
• SMILES: [Ti]1234(O[Ti]567(O1)Oc1c(C=[N]7[C@@H]7CCCC[C@H]7[NH]5Cc5cccc(c5O6)c5ccccc5)cccc1c1ccccc1)Oc1c(C=[N]2[C@@H]2CCCC[C@H]2[NH]4Cc2cccc(c2O3)c2ccccc2)cccc1c1ccccc1.C(Cl)(Cl)Cl
• 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: 11.5315 ± 0.0009 Å
• b: 19.176 ± 0.0015 Å
• c: 13.4627 ± 0.0011 Å
• α: 90°
• β: 98.481 ± 0.003°
• γ: 90°
• Cell volume: 2944.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No