Information card for entry 2219127

Structure parameters

• Chemical name: (2,2'-Bipyridine)bis(3-carboxypyrazine-2-carboxylato)copper(II) dihydrate
• Formula: C22 H18 Cu N6 O10
• Calculated formula: C22 H18 Cu N6 O10
• SMILES: c1c[n]2[Cu]34([n]5c(c(C(=O)O)ncc5)C(=O)O4)([n]4ccccc4c4[n]3cccc4)OC(=O)c2c(C(=O)O)n1.O.O
• Title of publication: (2,2'-Bipyridine)bis(3-carboxypyrazine-2-carboxylato)copper(II) dihydrate
• Authors of publication: Aghabozorg, Hossein; Parvizi, Mahdieh; Sadrkhanlou, Elahe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1067
• a: 18.308 ± 0.0008 Å
• b: 9.2168 ± 0.0004 Å
• c: 16.3235 ± 0.0007 Å
• α: 90°
• β: 122.48 ± 0.005°
• γ: 90°
• Cell volume: 2323.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes