Information card for entry 1514351

Structure parameters

• Chemical name: bis(2,4-Di-tert-butyl-6-phenylsulfonyl-phenolate)zirconium bis(tert-butoxide)
• Formula: C53 H68 O4 S2 Zr
• Calculated formula: C53 H68 O4 S2 Zr
• SMILES: [Zr]12([S](c3c(O1)c(C(C)(C)C)cc(c3)C(C)(C)C)c1ccccc1)([S](c1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C)c1ccccc1)(OC(C)(C)C)OC(C)(C)C.CCCCC
• Title of publication: Group 4 Metal Complexes Bearing Thioetherphenolate Ligands. Coordination Chemistry and Ring-Opening Polymerization Catalysis
• Authors of publication: Della Monica, Francesco; Luciano, Ermanno; Roviello, Giuseppina; Grassi, Alfonso; Milione, Stefano; Capacchione, Carmine
• Journal of publication: Macromolecules
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 9
• Pages of publication: 2830
• a: 23.924 ± 0.001 Å
• b: 18.448 ± 0.002 Å
• c: 12.936 ± 0.005 Å
• α: 90°
• β: 111.94 ± 0.01°
• γ: 90°
• Cell volume: 5296 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No