Information card for entry 2217128

Structure parameters

• Chemical name: Aquabis(3,5-dimethyl-1H-pyrazole-κN)(oxalato-κ^2^O,O')copper(II)
• Formula: C12 H18 Cu N4 O5
• Calculated formula: C12 H18 Cu N4 O5
• SMILES: [Cu]1(OC(=O)C(=O)O1)([OH2])([n]1[nH]c(C)cc1C)[n]1[nH]c(C)cc1C
• Title of publication: Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>)(oxalato-κ^2^<i>O</i>,<i>O</i>')copper(II)
• Authors of publication: Buvailo, Andrii I.; Tomyn, Stefania V.; Haukka, Matti; Pavlenko, Vadim A.; Fritsky, Igor O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m37 - m38
• a: 8.2597 ± 0.0006 Å
• b: 8.401 ± 0.0008 Å
• c: 12.2288 ± 0.0011 Å
• α: 77.007 ± 0.004°
• β: 89.189 ± 0.006°
• γ: 62.436 ± 0.005°
• Cell volume: 729 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes