Information card for entry 4508379

Structure parameters

• Formula: C44 H36 Cu4 F12 N8 O16 S4
• Calculated formula: C44 H36 Cu4 F12 N8 O16 S4
• SMILES: [Cu]123([n]4c(c5[n]3cccc5)cccc4)[OH]([Cu]3([n]4c(c5[n]3cccc5)cccc4)[OH]1)[Cu]13([n]4c(c5[n]3cccc5)cccc4)[OH][Cu]3([n]4c(c5[n]3cccc5)cccc4)[OH]21.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Copper/TEMPO-Catalyzed Aerobic Alcohol Oxidation: Mechanistic Assessment of Different Catalyst Systems
• Authors of publication: Hoover, Jessica M.; Ryland, Bradford L.; Stahl, Shannon S.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 2599
• a: 25.452 ± 0.004 Å
• b: 13.8983 ± 0.0017 Å
• c: 15.856 ± 0.003 Å
• α: 90°
• β: 104.624 ± 0.007°
• γ: 90°
• Cell volume: 5427.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No