Information card for entry 1542538

Structure parameters

• Formula: C24 H32 F6 N8 O6 S2 Zn
• Calculated formula: C24 H32 F6 N8 O6 S2 Zn
• SMILES: Cc1cc(C)n2Cn3c(C)cc(C)[n]3[Zn]3([n]12)([n]1c(C)cc(C)n1Cn1c(C)cc(C)[n]31)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 8.3731 ± 0.0003 Å
• b: 8.6907 ± 0.0003 Å
• c: 11.7281 ± 0.0005 Å
• α: 68.851 ± 0.003°
• β: 81.968 ± 0.003°
• γ: 82.401 ± 0.003°
• Cell volume: 785.04 ± 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: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No