Information card for entry 2216533

Structure parameters

• Chemical name: Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]cadmium(II) tetrahydrate
• Formula: C22 H26 Cd Cl2 N6 O8
• Calculated formula: C22 H26 Cd Cl2 N6 O8
• SMILES: [Cd]1234([n]5c(C(=O)O3)c(Cl)ccc5n3[n]1c(cc3C)C)[n]1c(C(=O)O4)c(Cl)ccc1n1[n]2c(cc1C)C.O.O.O.O
• Title of publication: Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]cadmium(II) tetrahydrate
• Authors of publication: Kai Zhao; Xian-Hong Yin; Yu Feng; Jie Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3023 - m3023
• a: 10.179 ± 0.001 Å
• b: 11.414 ± 0.0014 Å
• c: 13.424 ± 0.0018 Å
• α: 114.745 ± 0.003°
• β: 102.249 ± 0.002°
• γ: 96.428 ± 0.001°
• Cell volume: 1348.3 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes