Information card for entry 1564115

Structure parameters

• Formula: C40 H34 Cl6 Cu2 N6 O12
• Calculated formula: C40 H34 Cl6 Cu2 N6 O12
• SMILES: c1(c(cc(c(n1)OCC(=O)O[Cu]12([n]3c(c4[n]1cccc4)cccc3)[O]=C1C(=[O][Cu]3([n]4c(c5[n]3cccc5)cccc4)(OC(=O)COc3c(cc(c(n3)Cl)Cl)Cl)O1)O2)Cl)Cl)Cl.OCC.CCO
• Title of publication: Doubly mononuclear cocrystal and oxalato-bridged binuclear copper compounds containing flexible 2-((3,5,6-trichloropyridin-2-yl)oxy)acetate tectons: Synthesis, crystal analysis and magnetic properties
• Authors of publication: Li, Jun-Xia; Du, Zhong-Xiang; Zhang, Lu-Lu; Liu, Duo-Li; Pan, Qiu-Yue
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119890
• a: 7.7129 ± 0.0004 Å
• b: 9.8035 ± 0.0005 Å
• c: 16.0541 ± 0.0009 Å
• α: 94.019 ± 0.004°
• β: 102.129 ± 0.005°
• γ: 106.347 ± 0.005°
• Cell volume: 1127.97 ± 0.11 ų
• Cell temperature: 291.2 ± 0.2 K
• Ambient diffraction temperature: 291.2 ± 0.2 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: 0.078
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No