Information card for entry 2213799

Structure parameters

• Chemical name: catena-Poly[[[aqua(pyrazino[2,3-f][1,10]phenanthroline)copper(II)]-μ- benzene-1,3-dicarboxylato] N,N-dimethylacetamide monohydrate]
• Formula: C26 H25 Cu N5 O7
• Calculated formula: C26 H25 Cu N5 O7
• SMILES: [Cu]1([n]2c3c(ccc2)c2c(c4ccc[n]1c34)nccn2)(OC(=O)c1cccc(c1)C(=O)O[Cu]1([n]2c3c(ccc2)c2c(c4ccc[n]1c34)nccn2)([OH2])([OH2])OC(=O)c1cccc(c1)C(=O)[O-])([OH2])[OH2].CN(C)C(=O)C.CN(C)C(=O)C
• Title of publication: <i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)copper(II)]-μ-benzene-1,3-dicarboxylato] <i>N</i>,<i>N</i>-dimethylacetamide monohydrate]
• Authors of publication: Wen-Zhi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1692 - m1693
• a: 14.829 ± 0.003 Å
• b: 7.2111 ± 0.0014 Å
• c: 23.976 ± 0.005 Å
• α: 90°
• β: 95 ± 0.03°
• γ: 90°
• Cell volume: 2554.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes