Information card for entry 4130336

Structure parameters

• Formula: C35 H38 Cu2 F12 N6 O2 Sb2
• Calculated formula: C35 H38 Cu2 F12 N6 O2 Sb2
• SMILES: [Cu]1234[O]5[Cu]67([N](Cc8cccc(c85)[N]2(CCc2cccc[n]12)CCc1cccc[n]31)(CCc1cccc[n]61)CCc1cccc[n]71)[OH]4.[Sb](F)(F)(F)(F)([F-])F.[Sb](F)(F)(F)(F)(F)[F-]
• Title of publication: Peroxo and Superoxo Moieties Bound to Copper Ion: Electron-Transfer Equilibrium with a Small Reorganization Energy.
• Authors of publication: Cao, Rui; Saracini, Claudio; Ginsbach, Jake W.; Kieber-Emmons, Matthew T; Siegler, Maxime A.; Solomon, Edward I.; Fukuzumi, Shunichi; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 22
• Pages of publication: 7055 - 7066
• a: 13.5404 ± 0.0004 Å
• b: 11.2264 ± 0.0004 Å
• c: 26.4611 ± 0.0011 Å
• α: 90°
• β: 90.054 ± 0.003°
• γ: 90°
• Cell volume: 4022.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No