Information card for entry 1553000

Structure parameters

• Formula: C30 H44 Cl6 O6 Ti2
• Calculated formula: C30 H44 Cl6 O6 Ti2
• SMILES: C1CCC[O]1[Ti]([O]1CCCC1)(O[C@@H]([C@H](c1ccccc1)O[Ti]([O]1CCCC1)([O]1CCCC1)(Cl)(Cl)Cl)c1ccccc1)(Cl)(Cl)Cl
• Title of publication: A simple and practical catalytic electron transfer system composed of TiCl4 and metallic Yb: application in carbonyl olefination and insight into the mechanism
• Authors of publication: Zhang, Lili; Yu, Xiaying; Zhang, Lixin; Zhou, Xigeng; Lin, Yanghui
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 929
• a: 13.085 ± 0.005 Å
• b: 12.063 ± 0.005 Å
• c: 23.777 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3753 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No