Information card for entry 2233414

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(5-carboxypyridine-3-carboxylato- κ<i>N</i>)copper(I)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate
• Formula: C17 H16 Cu N3 O6
• Calculated formula: C17 H16 Cu N3 O6
• SMILES: [Cu]([n]1ccc(cc1)c1ccncc1)([n]1cc(cc(C(=O)O)c1)C(=O)[O-])([OH2])[n]1ccc(c2cc[n]([Cu]([OH2])[n]3cc(cc(C(=O)O)c3)C(=O)[O-])cc2)cc1.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(5-carboxypyridine-3-carboxylato-κ<i>N</i>)copper(I)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate]
• Authors of publication: Liu, Gang; Qin, Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m120
• a: 10.6511 ± 0.0013 Å
• b: 23.321 ± 0.003 Å
• c: 7.0111 ± 0.0008 Å
• α: 90°
• β: 105.044 ± 0.007°
• γ: 90°
• Cell volume: 1681.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes