Information card for entry 7011103

Structure parameters

• Chemical name: bis[(dimethylsulfoxide)(ethanol)copper(II){N,N'-bis[5-(2-Pyridyl) -4H-pyrazole-3-carbonyl]-1,2-diaminoethane(2-)}] tetrapicrate
• Formula: C72 H64 Cu4 N28 O36 S2
• Calculated formula: C72 H64 Cu4 N28 O36 S2
• SMILES: CS(C)=[O][Cu]123[n]4c(cccc4)c4cc5C6NCCNC7c8cc9c%10cccc[n]%10[Cu]%10%11([OH]CC)[n]%12c(C(NCCNC(c%13cc%14c%15cccc[n]%15[Cu]([OH]CC)(n5[n]14)([n]%14n2%13)[O]=6)=[O]3)=[O]%11)cc1c2cccc[n]2[Cu]([O]=S(C)C)(n%121)([n]8n9%10)[O]=7.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Control of molecular topology by stereochemical preferences of metal ions: double helical versus side-by-side structures in tetranuclear copper(II) and nickel(II) complexes
• Authors of publication: Roland Krämer; Igor O. Fritsky; Hans Pritzkow; Larisa A. Kovbasyuk
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1307 - 1314
• a: 14.3249 ± 0.0007 Å
• b: 20.6484 ± 0.001 Å
• c: 29.4737 ± 0.0014 Å
• α: 90°
• β: 100.531 ± 0.001°
• γ: 90°
• Cell volume: 8571.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No