Information card for entry 4350068

Structure parameters

• Common name: [Cu(Pz-COO)(Py)2]2 2H2O
• Chemical name: [Cu(Pz-COO)(Py)2]2 2H2O
• Formula: C28 H28 Cu2 N8 O6
• Calculated formula: C28 H28 Cu2 N8 O6
• SMILES: c1c[n]([Cu]23(n4c(cc[n]4[Cu]4(n5c(cc[n]25)C(=O)O4)([n]2ccccc2)[n]2ccccc2)C(=O)O3)[n]2ccccc2)ccc1.O.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: 17.3539 ± 0.0003 Å
• b: 8.80152 ± 0.00017 Å
• c: 19.8411 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030.54 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No