Information card for entry 7220684

Structure parameters

• Formula: C16 H10 Cl Cu N5 O
• Calculated formula: C16 H10 Cl Cu N5 O
• SMILES: [Cu]12(Oc3ccc(cc3C=[N]1c1c3[n]2cccc3ccc1)Cl)N=N#N
• 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: 7.8516 ± 0.0002 Å
• b: 9.3769 ± 0.0002 Å
• c: 11.8132 ± 0.0003 Å
• α: 97.965 ± 0.001°
• β: 108.633 ± 0.001°
• γ: 111.107 ± 0.001°
• Cell volume: 736.53 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0261
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No