Information card for entry 4324582

Structure parameters

• Formula: C73 H86 Cu2 N10 O
• Calculated formula: C73 H86 Cu2 N10 O
• SMILES: [Cu]1(N(c2c(c(ccc2)C)C)C=C(C=[N]1c1c(c(ccc1)C)C)c1c2Oc3c(C4=CN([Cu]([N](=C4)c4c(c(ccc4)C)C)[N]#CC)c4c(c(ccc4)C)C)cc(cc3C(c2cc(c1)C(C)(C)C)(C)C)C(C)(C)C)[N]#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Dinuclear Copper Complexes Based on Parallel β-Diiminato Binding Sites and their Reactions with O2: Evidence for a Cu-O-Cu Entity
• Authors of publication: Peter Haack; Christian Limberg; Kallol Ray; Beatrice Braun; Uwe Kuhlmann; Peter Hildebrandt; Christian Herwig
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2133 - 2142
• a: 16.0571 ± 0.0008 Å
• b: 16.0722 ± 0.0009 Å
• c: 16.1381 ± 0.0009 Å
• α: 98.674 ± 0.004°
• β: 105.632 ± 0.004°
• γ: 119.08 ± 0.004°
• Cell volume: 3302.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1369
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No