Information card for entry 1517293

Structure parameters

• Formula: C25 H18 Cl2 Cu N4 O6 S
• Calculated formula: C25 H18 Cl2 Cu N4 O6 S
• SMILES: [Cu]12([n]3c(c4[n]1cccc4)cccc3)([n]1c(c3[n]2cccc3)cccc1)OC(=O)c1ccc(s1)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, crystal structures and supramolecular architectures of square pyramidal Cu(II) complexes containing aromatic chelating N,N'-donor ligands
• Authors of publication: Jennifer, Samson Jegan; Muthiah, Packianathan Thomas
• Journal of publication: Chemistry Central Journal
• Year of publication: 2014
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 42
• a: 14.9443 ± 0.0002 Å
• b: 15.1728 ± 0.0002 Å
• c: 15.3055 ± 0.0002 Å
• α: 111.948 ± 0.001°
• β: 116.673 ± 0.001°
• γ: 97.606 ± 0.001°
• Cell volume: 2681.16 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No