Information card for entry 7030603

Structure parameters

• Formula: C104 H148 O8 S2 Zr2
• Calculated formula: C104 H148 O8 S2 Zr2
• Title of publication: Zirconium and hafnium complexes of the thio(bisphenolato) ligand: synthesis, structural characterization and testing as 1-hexene polymerization catalysts
• Authors of publication: Janas, Zofia; Godbole, Dorota; Nerkowski, Tomasz; Szczegot, Krzysztof
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8846 - 8853
• a: 19.83 ± 0.005 Å
• b: 19.186 ± 0.005 Å
• c: 28.187 ± 0.004 Å
• α: 90°
• β: 112.15 ± 0.02°
• γ: 90°
• Cell volume: 9933 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0924
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002533
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No