Information card for entry 7220805

Structure parameters

• Formula: C28 H24 Cu F6 N8 O8 S2
• Calculated formula: C28 H24 Cu F6 N8 O8 S2
• SMILES: c1cccc2[n]1[Cu]1([n]3ccccc3n3cc(c4ccccc4)n[n]13)([n]1n2cc(c2ccccc2)n1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.O.O
• 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: 17.9015 ± 0.0003 Å
• b: 9.353 ± 0.0002 Å
• c: 19.7128 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3300.57 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No