Information card for entry 2218581

Structure parameters

• Chemical name: [6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato](pyridine-2,6- dicarboxylato)copper(II) dihydrate
• Formula: C18 H18 Cu N4 O8
• Calculated formula: C18 H18 Cu N4 O8
• SMILES: [Cu]1234([n]5c(C(=O)O2)cccc5n2[n]1c(cc2C)C)[n]1c(C(=[O]3)O)cccc1C(=O)O4.O.O
• Title of publication: [6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato](pyridine-2,6-dicarboxylato)copper(II) dihydrate
• Authors of publication: Hu, Fei-Long; Yin, Xian-Hong; Zhao, Kai; Feng, Yu; Lin, Cui-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m812
• a: 9.004 ± 0.001 Å
• b: 9.036 ± 0.001 Å
• c: 12.676 ± 0.0015 Å
• α: 103.932 ± 0.003°
• β: 90.289 ± 0.002°
• γ: 104.177 ± 0.003°
• Cell volume: 968.25 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1129
• 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