Information card for entry 1545288

Structure parameters

• Formula: C40 H71 Cl2 Cu2 N5 O17
• Calculated formula: C40 H71 Cl2 Cu2 N5 O17
• 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: 10.9869 ± 0.0006 Å
• b: 18.6852 ± 0.001 Å
• c: 13.1285 ± 0.0007 Å
• α: 90°
• β: 108.876 ± 0.004°
• γ: 90°
• Cell volume: 2550.2 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No