Information card for entry 4063683

Structure parameters

• Formula: C109 H150 Cu8 N12 O3
• Calculated formula: C109 H150 Cu8 N12 O3
• SMILES: [Cu]1234[Cu]5([Cu]67[Cu]89([n]%10n%11[Cu]%12%13([Cu]([O]56[Cu]5[Cu]6%14([n]%15n1c(cc%15C[N]6(C1CCCCC1)Cc1[n]%14cccc1)C[N]2(C1CCCCC1)Cc1[n]3cccc1)[c]15c(cc(cc1C)C)C)[c]1%13c(cc(cc1C)C)C)[N](Cc%11cc%10C[N]8(C1CCCCC1)Cc1[n]9cccc1)(C1CCCCC1)Cc1[n]%12cccc1)[c]17c(cc(cc1C)C)C)[c]14c(cc(cc1C)C)C.O(CC)CC.O(CC)CC.Cc1ccccc1
• Title of publication: From Pyrazolate-Based Binuclear Copper(I) Complexes to Octanuclear σ-Mesityl-Bridged μ4-Oxo-Cuprocuprates: Controlled Dioxygen Splitting by Organocopper Scaffolds
• Authors of publication: Stollenz, Michael; Gehring, Henrike; Konstanzer, Vera; Fischer, Stefan; Dechert, Sebastian; Grosse, Christian; Meyer, Franc
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 14
• Pages of publication: 3708
• a: 17.4933 ± 0.0007 Å
• b: 18.5505 ± 0.0007 Å
• c: 19.8633 ± 0.0007 Å
• α: 112.961 ± 0.003°
• β: 93.578 ± 0.003°
• γ: 111.651 ± 0.003°
• Cell volume: 5353.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No