Information card for entry 1564422

Structure parameters

• Formula: C20 H12 Cl4 Cu N4 O4 S2
• Calculated formula: C20 H12 Cl4 Cu N4 O4 S2
• SMILES: [Cu]12(OC(=O)c3nsc(Cl)c3Cl)(OC(=O)c3[n]1sc(Cl)c3Cl)[n]1ccc(cc1c1[n]2ccc(c1)C)C
• Title of publication: Water-soluble copper(II) complexes with 4,5-dichloro-isothiazole-3-carboxylic acid and heterocyclic N-donor ligands: Synthesis, crystal structures, cytotoxicity, and DNA binding study
• Authors of publication: Eremina, Julia A.; Lider, Elizaveta V.; Sukhikh, Taisiya S.; Klyushova, Lyubov S.; Perepechaeva, Maria L.; Sheven', Dmitriy G.; Berezin, Alexey S.; Grishanova, Alevtina Y.; Potkin, Vladimir I.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 510
• Pages of publication: 119778
• a: 8.6656 ± 0.0003 Å
• b: 11.72 ± 0.0004 Å
• c: 12.9228 ± 0.0003 Å
• α: 103.283 ± 0.001°
• β: 102.84 ± 0.001°
• γ: 104.336 ± 0.002°
• Cell volume: 1182.1 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No