Information card for entry 2213413

Structure parameters

• Chemical name: catena-Poly[[aqua(pyrazino[2,3-f][1,10]phenanthroline-κ^2^N,N')copper(II)]-μ- benzene-1,4-dicarboxylato-κ^2^O^1^:O^4^]
• Formula: C22 H14 Cu N4 O5
• Calculated formula: C22 H14 Cu N4 O5
• SMILES: [Cu]1([n]2cccc3c2c2c(ccc[n]12)c1c3nccn1)(OC(=O)c1ccc(C(=O)[O-])cc1)([OH2])OC(=O)c1ccc(C(=O)O[Cu]2[n]3cccc4c3c3c(ccc[n]23)c2c4nccn2)cc1.O
• Title of publication: <i>catena</i>-Poly[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
• Authors of publication: Yong-Mei Zhang; Dong-Yan Hou; Guang Xin; Tie-Chun Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1363 - m1364
• a: 11.489 ± 0.002 Å
• b: 15.054 ± 0.003 Å
• c: 12.186 ± 0.002 Å
• α: 90°
• β: 116.4 ± 0.03°
• γ: 90°
• Cell volume: 1887.8 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes