Information card for entry 4324583

Structure parameters

• Formula: C139 H146 Cu2 N4 O P2
• Calculated formula: C139 H146 Cu2 N4 O P2
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Cu]1N(C=C(C=[N]1c1c(c(ccc1)C)C)c1c2Oc3c(C4=CN([Cu]([N](=C4)c4c(c(ccc4)C)C)[P](c4ccccc4)(c4ccccc4)c4ccccc4)c4c(c(ccc4)C)C)cc(cc3C(c2cc(c1)C(C)(C)C)(C)C)C(C)(C)C)c1c(c(ccc1)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 16.8182 ± 0.0009 Å
• b: 15.6847 ± 0.0009 Å
• c: 27.1407 ± 0.0009 Å
• α: 90°
• β: 127.083 ± 0.002°
• γ: 90°
• Cell volume: 5711.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No