Information card for entry 2203148

Structure parameters

• Formula: C36 H44 Cu2 N12 O18 S2
• Calculated formula: C36 H44 Cu2 N12 O18 S2
• SMILES: c12c3C(=O)N4Cc5cccc[n]5[Cu]4([n]3ccn1)(OS(=O)(=O)[O-])[O]=C(c1c3C(=O)N4Cc5cccc[n]5[Cu]4([O]=C2NCc2[nH+]cccc2)([n]3ccn1)OS(=O)(=O)[O-])NCc1[nH+]cccc1.O.O.O.O.O.O
• Title of publication: A macrocyclic binuclear copper(II) complex of the ligand <i>N,N</i>'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide
• Authors of publication: Dilovan S. Cati; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: m177 - m179
• a: 8.9507 ± 0.0008 Å
• b: 10.0094 ± 0.0009 Å
• c: 13.9732 ± 0.0012 Å
• α: 90.953 ± 0.01°
• β: 100.442 ± 0.01°
• γ: 116.19 ± 0.009°
• Cell volume: 1098.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes