Information card for entry 7220806

Structure parameters

• Formula: C26 H18 Cu F6 N10 O6 S2
• Calculated formula: C26 H18 Cu F6 N10 O6 S2
• SMILES: c12c3cn(c4ccccn4)n[n]3[Cu]3([n]2cccc1)([n]1ccccc1c1cn(c2ccccn2)n[n]31)(OS(=O)(=O)C(F)(F)F)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: 8.6034 ± 0.0003 Å
• b: 9.2137 ± 0.0004 Å
• c: 11.0129 ± 0.0005 Å
• α: 111.653 ± 0.002°
• β: 92.753 ± 0.002°
• γ: 102.528 ± 0.002°
• Cell volume: 784.13 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No