Information card for entry 2217455

Structure parameters

• Chemical name: Diaquabis(5-phenyl-1<i>H</i>-pyrazole-3-carboxylato)copper(II)
• Formula: C20 H18 Cu N4 O6
• Calculated formula: C20 H18 Cu N4 O6
• SMILES: C1(=O)c2cc(c3ccccc3)[nH][n]2[Cu]2(O1)([n]1c(C(=O)O2)cc(c2ccccc2)[nH]1)([OH2])[OH2]
• Title of publication: Diaquabis(5-phenyl-1<i>H</i>-pyrazole-3-carboxylato)copper(II)
• Authors of publication: Yuan-Hui Wu; Tian-Mo Liu; Su-Xing Luo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m355 - m355
• a: 5.0443 ± 0.0006 Å
• b: 32.161 ± 0.004 Å
• c: 6.3234 ± 0.0008 Å
• α: 90°
• β: 106.293 ± 0.001°
• γ: 90°
• Cell volume: 984.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes