Information card for entry 1542537

Structure parameters

• Formula: C26 H16 F6 N4 O6 S2 Zn
• Calculated formula: C26 H16 F6 N4 O6 S2 Zn
• SMILES: [Zn]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([n]3cccc4c3c3[n]1cccc3cc4)[n]1cccc3c1c1[n]2cccc1cc3
• 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: 9.75476 ± 0.00012 Å
• b: 14.26536 ± 0.00017 Å
• c: 19.5942 ± 0.0002 Å
• α: 90°
• β: 95.2384 ± 0.0011°
• γ: 90°
• Cell volume: 2715.25 ± 0.05 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: 0.0328
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No