Information card for entry 2230529

Structure parameters

• Chemical name: Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(oxydiacetato- κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) dihydrate
• Formula: C14 H26 Cu N4 O8
• Calculated formula: C14 H26 Cu N4 O8
• SMILES: [Cu]1([OH2])(OC(=O)COCC(=O)O1)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.O.O
• Title of publication: Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) dihydrate
• Authors of publication: Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m682
• a: 7.5502 ± 0.0012 Å
• b: 10.6264 ± 0.0017 Å
• c: 12.687 ± 0.002 Å
• α: 92.219 ± 0.002°
• β: 104.88 ± 0.002°
• γ: 93.769 ± 0.002°
• Cell volume: 980 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes