Information card for entry 2222883

Structure parameters

• Chemical name: Bis[triaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato- κ^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)] di-μ-aqua-bis[diaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato- κ^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
• Formula: C4 H7 Cu N3 O7
• Calculated formula: C4 H7 Cu N3 O7
• SMILES: O1[Cu]([n]2c(C1=O)n[nH]c2C(=O)[O-])([OH2])([OH2])[OH2]
• Title of publication: Bis[triaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-κ^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)] di-μ-aqua-bis[diaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-κ^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
• Authors of publication: Xie, Li-Xia; Li, Xin; Xie, Pu-Hui; Jin, Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m928 - m929
• a: 12.056 ± 0.002 Å
• b: 11.432 ± 0.002 Å
• c: 14.958 ± 0.003 Å
• α: 90°
• β: 123.65 ± 0.03°
• γ: 90°
• Cell volume: 1716.1 ± 0.8 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: 0.0482
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes