Information card for entry 2237559

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-μ-sulfato] dimethylformamide disolvate]
• Formula: C21 H23 Cu N5 O8 S
• Calculated formula: C21 H23 Cu N5 O8 S
• SMILES: [Cu]12([n]3ccc(NC(=O)c4cccc(c4)C(=O)Nc4cc[n](cc4)[Cu]([n]4ccc(NC(=O)c5cccc(c5)C(=O)Nc5cc[n]1cc5)cc4)OS(=O)(=O)[O-])cc3)(OS(=O)(=O)O[Cu]1([n]3ccc(NC(=O)c4cccc(c4)C(=O)Nc4cc[n](cc4)[Cu]([n]4ccc(NC(=O)c5cccc(c5)C(=O)Nc5cc[n]1cc5)cc4)OS(=O)(=O)[O-])cc3)OS(=O)(=O)O2)[OH2].N(C=O)(C)C.N(C=O)(C)C.O.N(C=O)(C)C.O.N(C=O)(C)C.O
• Title of publication: <i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-μ-sulfato] dimethylformamide disolvate]
• Authors of publication: Zhang, Er-Peng; Wang, Li-Ping; Wang, Yu-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: m150 - m151
• a: 10.389 ± 0.002 Å
• b: 11.092 ± 0.001 Å
• c: 12.105 ± 0.002 Å
• α: 63.47 ± 0.03°
• β: 79.75 ± 0.02°
• γ: 71.08 ± 0.03°
• Cell volume: 1179.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes