Information card for entry 7220807

Structure parameters

• Formula: C22 H16 Cu F6 N4 O6 S2
• Calculated formula: C22 H16 Cu F6 N4 O6 S2
• SMILES: c1cccc2c3cccc[n]3[Cu]3([n]12)(OS(=O)(=O)C(F)(F)F)([n]1ccccc1c1cccc[n]31)OS(=O)(=O)C(F)(F)F
• Title of publication: Pyridine‒Triazole Ligands for Copper‒Catalyzed Aerobic Alcohol Oxidation
• Authors of publication: Sangtrirutnugul, Preeyanuch; Thongkam, Pech; Jindabot, Sudarat; Prabpai, Samran; Kongsaeree, Palangpon; Wittisuwannakul, Taveechai; Surawatanawong, Panida
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.0099 ± 0.0003 Å
• b: 13.954 ± 0.0005 Å
• c: 18.8133 ± 0.0008 Å
• α: 90°
• β: 100.12 ± 0.0014°
• γ: 90°
• Cell volume: 2586.93 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0631
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No