Information card for entry 2217636

Structure parameters

• Chemical name: Bis[3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato-κ^3^O,N,N']copper(II) tetrahydrate
• Formula: C22 H26 Cl2 Cu N6 O8
• Calculated formula: C22 H26 Cl2 Cu N6 O8
• SMILES: [Cu]1234([n]5c(C(=O)O3)c(Cl)ccc5n3[n]1c(cc3C)C)[n]1c(C(=O)O4)c(Cl)ccc1n1[n]2c(C)cc1C.O.O.O.O
• Title of publication: Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-κ^3^<i>O</i>,<i>N</i>,<i>N</i>']copper(II) tetrahydrate
• Authors of publication: Zhao, Kai; Yin, Xian-Hong; Hu, Fei-Long; Lin, Cui-Wu; Zhang,Shang-Shang; Qing,Ru-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m284 - m285
• a: 9.6578 ± 0.0009 Å
• b: 11.2637 ± 0.0014 Å
• c: 14.3127 ± 0.0018 Å
• α: 92.349 ± 0.002°
• β: 106.09 ± 0.002°
• γ: 114.065 ± 0.003°
• Cell volume: 1344.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes