Information card for entry 4063686

Structure parameters

• Formula: C105.5 H112 Cu8 N12 O2
• Calculated formula: C105.5 H112 Cu8 N12 O2
• SMILES: [Cu]1234[Cu]5([Cu]67([Cu]8([n]9n1c(c(c9CN(C)c1cccc9ccc[n]8c19)c1ccccc1)C[N]2(C)c1cccc2ccc[n]3c12)[c]17c(cc(cc1C)C)C)[Cu]123[Cu]7([Cu]89(n%10[n]([Cu]1[c]13c(cc(cc1C)C)C)c(c(c%10C[N]8(C)c1cccc3ccc[n]9c13)c1ccccc1)CN(C)c1cccc3cccnc13)[c]17c(cc(cc1C)C)C)[O]562)[c]14c(cc(cc1C)C)C.c1(ccccc1)C.O(CC)CC
• 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: 15.6032 ± 0.0007 Å
• b: 18.6504 ± 0.0007 Å
• c: 19.8654 ± 0.0008 Å
• α: 67.364 ± 0.003°
• β: 86.56 ± 0.003°
• γ: 66.561 ± 0.003°
• Cell volume: 4865.7 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No