Information card for entry 4106415

Structure parameters

• Formula: C48 H59 Cl3 N2 O3 Zr
• Calculated formula: C48 H59 Cl3 N2 O3 Zr
• SMILES: [Zr]123(Oc4c(cc(cc4c4ccc([n]14)=C(c1ccccc1)c1ccc(c4cc(cc(c4O2)C(C)(C)C)C(C)(C)C)n31)C(C)(C)C)C(C)(C)C)(Cl)[O]1CCCC1.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: 9.3439 ± 0.0013 Å
• b: 19.022 ± 0.003 Å
• c: 25.892 ± 0.004 Å
• α: 90°
• β: 98.68 ± 0.002°
• γ: 90°
• Cell volume: 4549.3 ± 1.2 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: 0.0723
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No