Information card for entry 4118101

Structure parameters

• Formula: C44.49 H38 Co2 F19.52 N10 O8.48 P2.51 S1.5
• Calculated formula: C44.493 H38 Co2 F19.521 N10 O8.479 P2.507 S1.493
• SMILES: [Co]123([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)([n]1ccccc1c1n3[n]2[Co]34([n]5c(c2c1)cccc5)([n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1)[OH])[OH2].[Co]123([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)([n]1ccccc1c1n3[n]2[Co]34([n]5c(c2c1)cccc5)([n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1)[OH])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.S(=O)(=O)([O-])C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: Catalytic Four-Electron Reduction of O2 via Rate-Determining Proton-Coupled Electron Transfer to a Dinuclear Cobalt-μ-1,2-peroxo Complex
• Authors of publication: Shunichi Fukuzumi; Sukanta Mandal; Kentaro Mase; Kei Ohkubo; Hyejin Park; Jordi Benet-Buchholz; Wonwoo Nam; Antoni Llobet
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9906 - 9909
• a: 10.3022 ± 0.0007 Å
• b: 14.7258 ± 0.001 Å
• c: 18.459 ± 0.0012 Å
• α: 104.883 ± 0.002°
• β: 91.731 ± 0.002°
• γ: 98.113 ± 0.002°
• Cell volume: 2672.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No