Information card for entry 7056939

Structure parameters

• Formula: C20 H26 Cl2 Cu2 N2 O6
• Calculated formula: C20 H26 Cl2 Cu2 N2 O6
• SMILES: [Cu]12([O]3[Cu]45([N](=Cc6cccc(c36)OC)CC[N]4=Cc3c(c(ccc3)[O]2C)[O]15)Cl)([OH]C)([OH]C)Cl
• Title of publication: Reactions of a series of ZnL, CuL and NiL Schiff base and non-Schiff base complexes with MCl2 salts (M = Cu, Ni, Mn): syntheses, structures, magnetic properties and DFT calculations
• Authors of publication: Costes, Jean-Pierre; Duhayon, Carine; Vendier, Laure; Mota, Antonio J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3683
• a: 17.2244 ± 0.0002 Å
• b: 7.40088 ± 0.00008 Å
• c: 18.7657 ± 0.0002 Å
• α: 90°
• β: 107.501 ± 0.0014°
• γ: 90°
• Cell volume: 2281.45 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections included in the refinement: 0.0278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9411
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No