Information card for entry 7220685

Structure parameters

• Formula: C18 H17 Cl Cu N2 O3
• Calculated formula: C18 H17 Cl Cu N2 O3
• SMILES: [Cu]12(Cl)(Oc3c(C=[N]1c1c4[n]2cccc4ccc1)cccc3OCC)[OH2]
• 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: 18.2712 ± 0.0004 Å
• b: 10.8166 ± 0.0004 Å
• c: 18.3726 ± 0.0006 Å
• α: 90°
• β: 110.64 ± 0.002°
• γ: 90°
• Cell volume: 3397.96 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No