Information card for entry 4329204

Structure parameters

• Formula: C56 H76 O4 S4 Zr
• Calculated formula: C56 H76 O4 S4 Zr
• SMILES: c12c(cc(cc2C(C)(C)C)C)[S]2[Zr]3456(O1)(Oc1c([S]3[C@@H]3[C@@H]2CCCC3)cc(cc1C(C)(C)C)C)Oc1c(cc(cc1C(C)(C)C)C)[S]5[C@@H]1[C@@H]([S]6c2c(O4)c(cc(c2)C)C(C)(C)C)CCCC1.c12c(cc(cc2C(C)(C)C)C)[S]2[Zr]3456(O1)(Oc1c([S]3[C@H]3[C@H]2CCCC3)cc(cc1C(C)(C)C)C)Oc1c(cc(cc1C(C)(C)C)C)[S]5[C@H]1[C@H]([S]6c2c(O4)c(cc(c2)C)C(C)(C)C)CCCC1
• 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: 15.295 ± 0.002 Å
• b: 12.3927 ± 0.0019 Å
• c: 17.217 ± 0.003 Å
• α: 90°
• β: 99.171 ± 0.004°
• γ: 90°
• Cell volume: 3221.7 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No