Information card for entry 4513386

Structure parameters

• Common name: (R,R,SN-R,R,SN)-Ti-3A
• Formula: C68 H66 Br4 N4 O7 Ti2
• Calculated formula: C68 H66 Br4 N4 O7 Ti2
• 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: 12.2324 ± 0.0004 Å
• b: 12.2324 ± 0.0004 Å
• c: 45.9762 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6879.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No