Information card for entry 2204188

Structure parameters

• Chemical name: catena-Poly[[[aqua(1,10-phenanthroline-κ^2^N,N')copper(II)]-μ-benzene- 1,4-dioxyacetato-κ^3^O,O':O''] monohydrate]
• Formula: C22 H20 Cu N2 O8
• Calculated formula: C22 H20 Cu N2 O8
• SMILES: [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)COc1ccc(OCC(=O)[O-])cc1)([OH2])OC(=O)COc1ccc(OCC(=O)O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)[OH2])cc1.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-benzene-1,4-dioxyacetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] monohydrate]
• Authors of publication: Gao, Shan; Liu, Ji-Wei; Huo, Li-Hua; Zhao, Hui; Zhao, Jing-Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1231 - m1233
• a: 7.2444 ± 0.0014 Å
• b: 16.089 ± 0.003 Å
• c: 18.276 ± 0.004 Å
• α: 90°
• β: 98.85 ± 0.03°
• γ: 90°
• Cell volume: 2104.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No