Information card for entry 2204648

Structure parameters

• Chemical name: Poly[[aqua(1,10-phenanthroline-κ^2^N,N')copper(II)]-μ-4-sulfonatobenzoato- κ^2^O^4^:O^1^]
• Formula: C19 H14 Cu N2 O6 S
• Calculated formula: C19 H14 Cu N2 O6 S
• SMILES: [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1ccc(S(=O)(=O)[O-])cc1)([OH2])OS(=O)(=O)c1ccc(C(=O)O[Cu]2[n]3cccc4ccc5ccc[n]2c5c34)cc1.O
• Title of publication: Poly[[aqua(1,10-phenanthroline-κ^2^<i>N,N</i>')copper(II)]-μ-4-sulfonatobenzoato-κ^2^<i>O</i>^4^:<i>O</i>^1^]
• Authors of publication: Fan, Sai-Rong; Xiao, Hong-Ping; Zhang, Li-Ping; Cai, Guo-Qiang; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1970 - m1972
• a: 9.6864 ± 0.0013 Å
• b: 9.9047 ± 0.0014 Å
• c: 10.8332 ± 0.0015 Å
• α: 66.933 ± 0.002°
• β: 77.581 ± 0.002°
• γ: 64.206 ± 0.002°
• Cell volume: 859.7 ± 0.2 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: 0.0282
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes