Information card for entry 2241344

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis(1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)copper(II) dihydrate
• Formula: C8 H14 Cu N4 O8
• Calculated formula: C8 H14 Cu N4 O8
• SMILES: C1(=O)O[Cu]2([n]3c1cc[nH]3)([n]1c(cc[nH]1)C(=O)O2)([OH2])[OH2].O.O
• Title of publication: Crystal structure of <i>trans</i>-diaquabis(1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)copper(II) dihydrate
• Authors of publication: Reinoso, Santiago; Artetxe, Beñat; Castillo, Oscar; Luque, Antonio; Gutiérrez-Zorrilla, Juan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m232 - m233
• a: 6.478 ± 0.0004 Å
• b: 21.5757 ± 0.001 Å
• c: 4.8937 ± 0.0003 Å
• α: 90°
• β: 105.856 ± 0.007°
• γ: 90°
• Cell volume: 657.96 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No