Information card for entry 4350070

Structure parameters

• Common name: [Cu(ligand)(Cl)2(H2O)].H2O
• Formula: C9 H11 Cl2 Cu N3 O4
• Calculated formula: C9 H11 Cl2 Cu N3 O4
• SMILES: [Cu]1(Cl)(Cl)([OH2])[n]2n(ccc2C(=O)O)c2[n]1cccc2.O
• Title of publication: Copper(ii) facilitated decarboxylation for the construction of pyridyl‒pyrazole skeletons
• Authors of publication: Xiang, Shiqun; Zhang, Xiaofeng; Chen, Hui; Li, Yinghua; Fan, Weibin; Huang, Deguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2359
• a: 8.2386 ± 0.0003 Å
• b: 11.5739 ± 0.0004 Å
• c: 13.9034 ± 0.0004 Å
• α: 90°
• β: 90.524 ± 0.003°
• γ: 90°
• Cell volume: 1325.67 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No