Information card for entry 2237063

Structure parameters

• Chemical name: Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) dihydrate
• Formula: C20 H24 Cu N6 O12
• Calculated formula: C20 H24 Cu N6 O12
• SMILES: C(=O)(c1cc2C(=O)O[Cu]3([n]2[nH]1)([OH2])([n]1c(cc(C(=O)[O-])[nH]1)C(=O)O3)[OH2])[O-].c1[nH+]cccc1.O.c1cccc[nH+]1.O
• Title of publication: Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) dihydrate
• Authors of publication: Si, Youtao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1497 - m1498
• a: 9.3531 ± 0.0004 Å
• b: 7.3521 ± 0.0001 Å
• c: 17.9903 ± 0.0007 Å
• α: 90°
• β: 95.6 ± 0.002°
• γ: 90°
• Cell volume: 1231.2 ± 0.07 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes