Information card for entry 4106414

Structure parameters

• Formula: C48 H59 Cl3 N2 O3 Ti
• Calculated formula: C48 H59 Cl3 N2 O3 Ti
• SMILES: c12c(cc(cc1c1ccc3n1[Ti]1(O2)([n]2c(=C3c3ccccc3)ccc2c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)(Cl)[O]1CCCC1)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Tetravalent Metal Complexes as a New Family of Catalysts for Copolymerization of Epoxides with Carbon Dioxide
• Authors of publication: Koji Nakano; Kazuki Kobayashi; Kyoko Nozaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10720 - 10723
• a: 9.3966 ± 0.0017 Å
• b: 18.915 ± 0.003 Å
• c: 25.413 ± 0.005 Å
• α: 90°
• β: 97.701 ± 0.003°
• γ: 90°
• Cell volume: 4476.1 ± 1.4 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No