Information card for entry 4126224

Structure parameters

• Common name: mke005
• Formula: C44 H51 Cu2 F6 N8 O8.5 S2
• Calculated formula: C44 H51 Cu2 F6 N8 O8.5 S2
• SMILES: [Cu]123([OH][Cu]45([OH]1)[n]1ccccc1C[N]5(Cc1[n]4c(ccc1)C)Cc1nc(ccc1)C)[n]1ccccc1C[N]3(Cc1[n]2c(ccc1)C)Cc1nc(ccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: Electrocatalytic Water Oxidation by a Homogeneous Copper Catalyst Disfavors Single-Site Mechanisms.
• Authors of publication: Koepke, Sara J.; Light, Kenneth M.; VanNatta, Peter E.; Wiley, Keaton M.; Kieber-Emmons, Matthew T
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 25
• Pages of publication: 8586 - 8600
• a: 14.5045 ± 0.0008 Å
• b: 32.977 ± 0.002 Å
• c: 20.6961 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9899.3 ± 1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No