Information card for entry 4077513

Structure parameters

• Chemical name: bis[(m-1,2:5,6-di-O-isopropylidene-D-mannitolate)bis(2-propoxo)titanium(IV)]
• Formula: C36 H68 O16 Ti2
• Calculated formula: C36 H66 O16 Ti2
• SMILES: [Ti]23([O]1[Ti](O[C@H]([C@@H]5OC(OC5)(C)C)[C@H]1[C@@H]1OC(OC1)(C)C)([O]3[C@@H]([C@H](O2)[C@@H]1OC(OC1)(C)C)[C@@H]1OC(OC1)(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C
• Title of publication: Enantioselective Addition of Diethylzinc to Aldehydes Catalyzed by Titanium(IV) Complexes of Diol Derivatives ofd-Mannitol and the Spectroscopic Study of the Catalytic System
• Authors of publication: You, Jing-Song; Shao, Ming-Yuan; Gau, Han-Mou
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3368
• a: 9.6698 ± 0.0013 Å
• b: 24.129 ± 0.003 Å
• c: 10.2718 ± 0.0014 Å
• α: 90°
• β: 90.724 ± 0.002°
• γ: 90°
• Cell volume: 2396.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No