Information card for entry 7106248

Structure parameters

• Formula: C63 H82 O4 S2 Zr
• Calculated formula: C63 H82 O4 S2 Zr
• SMILES: c12c(cc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)[S]1CC[S]3c4c(c(cc(c4)C(C)(C)c4ccccc4)C(C)(C)c4ccccc4)O[Zr]13(O2)(OC(C)(C)C)OC(C)(C)C.CCCCC
• Title of publication: Group 4 metal initiators for the controlled stereoselective polymerization of lactide monomers
• Authors of publication: Jean-Charles Buffet; Jun Okuda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4796
• a: 9.9818 ± 0.0016 Å
• b: 18.392 ± 0.003 Å
• c: 31.754 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5829.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No