Information card for entry 1564423

Structure parameters

• Formula: C20 H10 Cl4 Cu N4 O5 S2
• Calculated formula: C20 H10 Cl4 Cu N4 O5 S2
• SMILES: [Cu]1(OC(=O)c2nsc(Cl)c2Cl)(OC(=O)c2nsc(Cl)c2Cl)([OH2])[n]2c3c(ccc4c3[n]1ccc4)ccc2
• 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: 8.0973 ± 0.0004 Å
• b: 9.3869 ± 0.0005 Å
• c: 16.2056 ± 0.0007 Å
• α: 74.098 ± 0.002°
• β: 87.919 ± 0.002°
• γ: 76.745 ± 0.002°
• Cell volume: 1152.6 ± 0.1 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: 0.0269
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No