Information card for entry 1556692

Structure parameters

• Formula: C14 H6 Cl2 Cu3 N2 O14
• Calculated formula: C14 H6 Cl2 Cu3 N2 O14
• SMILES: C1(=O)c2cccc3[n]2[Cu]2(O1)(OC3=O)[Cl][Cu]13([n]4c(C(=O)O3)cccc4C(=O)O1)[Cl]2.[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Pyridine-2,6-Dicarboxylic Acid Esters (pydicR2) as O,N,O-Pincer Ligands in CuII Complexes
• Authors of publication: Butsch, K.; Sandleben, A.; Dokoohaki, M.H.; Zolghadr, A.R.; Klein, A.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 53
• a: 8.185 ± 0.003 Å
• b: 9.5 ± 0.003 Å
• c: 9.682 ± 0.002 Å
• α: 69.01 ± 0.03°
• β: 66.97 ± 0.03°
• γ: 89.04 ± 0.04°
• Cell volume: 640.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1291
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No