Information card for entry 4329203

Structure parameters

• Formula: C72 H100 O4 S4 Zr
• Calculated formula: C72 H100 O4 S4 Zr
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)SCC[S]1[Zr]34(O2)(Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)SCC[S]4c2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)Oc2c1cc(cc2C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Synthesis, Characterization, and Lactide Polymerization Activity of Group 4 Metal Complexes Containing Two Bis(phenolate) Ligands
• Authors of publication: Andreas Sauer; Jean-Charles Buffet; Thomas P. Spaniol; Haruki Nagae; Kazushi Mashima; Jun Okuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5764 - 5770
• a: 13.253 ± 0.003 Å
• b: 17.565 ± 0.003 Å
• c: 29.055 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6764 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No