Information card for entry 1552999

Structure parameters

• Formula: C24 H48 Cl6 O9 Ti3
• Calculated formula: C24 H48 Cl6 O9 Ti3
• SMILES: [Ti]1(O[Ti](O[Ti](O1)([O]1CCCC1)([O]1CCCC1)(Cl)Cl)([O]1CCCC1)([O]1CCCC1)(Cl)Cl)([O]1CCCC1)([O]1CCCC1)(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: 10.354 ± 0.004 Å
• b: 10.811 ± 0.004 Å
• c: 18.781 ± 0.007 Å
• α: 77.136 ± 0.005°
• β: 88.021 ± 0.005°
• γ: 64.81 ± 0.004°
• Cell volume: 1850.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No