Information card for entry 1542536

Structure parameters

• Formula: C22 H16 F6 N4 O6 S2 Zn
• Calculated formula: C22 H16 F6 N4 O6 S2 Zn
• SMILES: [Zn]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1
• Title of publication: Homogeneous and silica-supported zinc complexes for the synthesis of propylene carbonate from propane-1,2-diol and carbon dioxide
• Authors of publication: Comerford, James W.; Hart, Sam J.; North, Michael; Whitwood, Adrian C.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 4824
• a: 9.92044 ± 0.00014 Å
• b: 14.02733 ± 0.00018 Å
• c: 18.6185 ± 0.0003 Å
• α: 90°
• β: 101.515 ± 0.0013°
• γ: 90°
• Cell volume: 2538.75 ± 0.06 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No