Information card for entry 2012364

Structure parameters

• Chemical name: Aquabis(3,5-dimethyl-1H-pyrazole-N^2^)(malonato-O,O')copper(II) dihydrate
• Formula: C13 H24 Cu N4 O7
• Calculated formula: C13 H24 Cu N4 O7
• SMILES: [Cu]1([OH2])(OC(=O)CC(=O)O1)(n1[nH]c(cc1C)C)n1[nH]c(cc1C)C.O.O
• Title of publication: Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(malonato-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
• Authors of publication: Xiong, Ya; Tong, Mingliang; An, Taicheng; Karlsson, Hans T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1385 - 1387
• a: 24 ± 0.007 Å
• b: 8.531 ± 0.003 Å
• c: 9.369 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes