Information card for entry 4513387

Structure parameters

• Common name: (/l,R,R,SN-/l,R,R,SN)-Ti-3B
• Formula: C64 H56 Br4 N4 O6 Ti2
• Calculated formula: C64 H56 Br4 N4 O6 Ti2
• SMILES: [Ti]1234(O[Ti]567(O1)Oc1c(C=[N]6[C@@H]6CCCC[C@H]6[NH]7Cc6cc(Br)cc(c6O5)c5ccccc5)cc(Br)cc1c1ccccc1)Oc1c(C=[N]3[C@@H]3CCCC[C@H]3[NH]4Cc3cc(Br)cc(c3O2)c2ccccc2)cc(Br)cc1c1ccccc1
• 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: 13.8302 ± 0.0005 Å
• b: 15.4438 ± 0.0005 Å
• c: 16.7517 ± 0.0006 Å
• α: 108.353 ± 0.001°
• β: 90.647 ± 0.001°
• γ: 116.089 ± 0.001°
• Cell volume: 3002.56 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No