Information card for entry 7218555

Structure parameters

• Formula: C17 H20 Br Cl Cu N4 O4
• Calculated formula: C17 H20 Br Cl Cu N4 O4
• SMILES: [Cu]123(Br)[n]4c(cccc4)C(=[N]1CCC[N]2=C(c1[n]3cccc1)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N4 donor Schiff base and halides
• Authors of publication: Chattopadhyay, Shouvik; Bhattacharyya, Anik; Bhaumik, Prasanta Kumar; Jana, Partha; Frontera, Antonio; Bauza, Antonio; Drew, Michael G. B.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.2691 ± 0.0017 Å
• b: 8.8985 ± 0.0008 Å
• c: 12.9934 ± 0.0015 Å
• α: 92.082 ± 0.009°
• β: 94.504 ± 0.013°
• γ: 96.468 ± 0.012°
• Cell volume: 946.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No