Information card for entry 7006585

Structure parameters

• Formula: C30 H30 Cl2 Cu2 N6 O10
• Calculated formula: C30 H28 Cl2 Cu2 N6 O10
• SMILES: [Cu]12([OH][Cu]3([n]4ccccc4c4[n]3n(cc4)Cc3ccccc3)[OH]1)[n]1n(Cc3ccccc3)ccc1c1cccc[n]21.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Reaction with dioxygen of a Cu(I) complex of 1-benzyl-[3-(2'-pyridyl)]pyrazole triggers ethyl acetate hydrolysis: acetato-/pyrazolato-, dihydroxo- and diacetato-bridged Cu(II) complexes.
• Authors of publication: Mukherjee, Jhumpa; Mukherjee, Rabindranath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 13
• Pages of publication: 1611 - 1621
• a: 7.571 ± 0.005 Å
• b: 18.245 ± 0.005 Å
• c: 23.845 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.334 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3280 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No