Information card for entry 1545291

Structure parameters

• Formula: C28 H46 Cu2 F6 N4 O12 S2
• Calculated formula: C28 H46 Cu2 F6 N4 O12 S2
• SMILES: [Cu]12([OH][Cu]3([OH]1)(OS(=O)(=O)C(F)(F)F)[N]1=C(OCC1(C)C)C(C)(C)C1OCC([N]3=1)(C)C)(OS(=O)(=O)C(F)(F)F)[N]1=C(OCC1(C)C)C(C)(C1OCC([N]2=1)(C)C)C
• Title of publication: Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.
• Authors of publication: Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3031 - 3037
• a: 9.5488 ± 0.0004 Å
• b: 11.0676 ± 0.0003 Å
• c: 18.7942 ± 0.0007 Å
• α: 90°
• β: 101.996 ± 0.003°
• γ: 90°
• Cell volume: 1942.84 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No