Information card for entry 7225135

Structure parameters

• Formula: C4 H8 Cu F6 O12 S2
• Calculated formula: C4 H8 Cu F6 O12 S2
• SMILES: [Cu](OC(=O)C(F)(F)S(=O)(=O)F)(OC(=O)C(F)(F)S(=O)(=O)F)([OH2])([OH2])([OH2])[OH2]
• Title of publication: Trifluoromethylation of Haloarenes with a New Trifluoromethylating Reagent Cu(O2CCF2SO2F)2
• Authors of publication: Zhao, Gang; Wu, Hao; Xiao, Zhiwei; Chen, Qing-Yun; Liu, Chao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.4169 ± 0.001 Å
• b: 6.2821 ± 0.0012 Å
• c: 11.269 ± 0.002 Å
• α: 88.143 ± 0.004°
• β: 84.561 ± 0.004°
• γ: 87.54 ± 0.004°
• Cell volume: 381.25 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No