Information card for entry 4350069

Structure parameters

• Common name: [Cu3(pdc)2(Py)6(H2O)2](H2O)
• Chemical name: [Cu3(pdc)2(Py)6(H2O)2](H2O)
• Formula: C40 H40 Cu3 N10 O12
• Calculated formula: C40 H40 Cu3 N10 O12
• SMILES: C1(=O)c2cc3[n](n2[Cu]([n]2ccccc2)([n]2ccccc2)(O1)[OH2])[Cu]1([n]2ccccc2)(OC(=O)c2cc4C(=O)O[Cu](n4[n]12)([n]1ccccc1)([n]1ccccc1)[OH2])([n]1ccccc1)OC3=O.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: 9.5552 ± 0.0007 Å
• b: 9.6001 ± 0.0007 Å
• c: 12.4239 ± 0.0009 Å
• α: 79.964 ± 0.006°
• β: 84.269 ± 0.006°
• γ: 67.98 ± 0.007°
• Cell volume: 1039.61 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No