Information card for entry 7220683

Structure parameters

• Formula: C16 H12 Cl2 Cu N2 O6
• Calculated formula: C16 H12 Cl2 Cu N2 O6
• SMILES: [Cu]12(Oc3ccc(cc3C=[N]1c1c3c(ccc1)ccc[n]23)Cl)[OH2].Cl(=O)(=O)(=O)[O-]
• Title of publication: Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline
• Authors of publication: Bhaumik, Prasanta Kumar; Bauzá, Antonio; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 30
• Pages of publication: 5664
• a: 7.1589 ± 0.0012 Å
• b: 10.1414 ± 0.0012 Å
• c: 12.8984 ± 0.0016 Å
• α: 67.555 ± 0.012°
• β: 73.912 ± 0.013°
• γ: 78.022 ± 0.012°
• Cell volume: 826.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No