Information card for entry 1564114

Structure parameters

• Formula: C28 H24 Cl12 Cu2 N4 O18
• Calculated formula: C28 H24 Cl12 Cu2 N4 O18
• SMILES: C(C(=O)O[Cu]([OH2])([OH2])(OC(=O)COc1c(cc(c(n1)Cl)Cl)Cl)([OH2])[OH2])Oc1c(cc(c(n1)Cl)Cl)Cl.O(C(=O)COc1nc(c(cc1Cl)Cl)Cl)[Cu]([OH2])(OC(=O)COc1nc(c(cc1Cl)Cl)Cl)[OH2]
• 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: 19.2945 ± 0.0005 Å
• b: 6.0859 ± 0.0002 Å
• c: 37.7878 ± 0.0009 Å
• α: 90°
• β: 98.136 ± 0.002°
• γ: 90°
• Cell volume: 4392.5 ± 0.2 ų
• Cell temperature: 290.2 ± 0.3 K
• Ambient diffraction temperature: 290.2 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No