Information card for entry 4112438

Structure parameters

• Formula: C34 H42 O4 Zr
• Calculated formula: C34 H42 O4 Zr
• SMILES: [cH]12[cH]3[c]4([Zr]56789%1013(OC(=C(C)C)OC(C)C)([cH]1[c]37[c]8(cccc3)[c]6([cH]51)CC4)OC(=C(C)C)OC(C)C)[c]19cccc[c]21%10
• Title of publication: ansa-Zirconocene Ester Enolates: Synthesis, Structure, Reaction with Organo-Lewis Acids, and Application to Polymerization of Methacrylates
• Authors of publication: Andrew D. Bolig; Eugene Y.-X. Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4897 - 4906
• a: 21.52 ± 0.02 Å
• b: 11.188 ± 0.011 Å
• c: 13.016 ± 0.012 Å
• α: 90°
• β: 98.308 ± 0.017°
• γ: 90°
• Cell volume: 3101 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No