Information card for entry 1564421

Structure parameters

• Formula: C36 H16 Cl8 Cu2 N8 O8 S4
• Calculated formula: C36 H16 Cl8 Cu2 N8 O8 S4
• SMILES: C(=O)(c1c(c(sn1)Cl)Cl)O[Cu]123([n]4c(C(=O)[O]2[Cu]25([n]6c(C(=O)[O]35)c(c(s6)Cl)Cl)([n]3ccccc3c3cccc[n]23)OC(=O)c2c(c(sn2)Cl)Cl)c(c(s4)Cl)Cl)[n]2ccccc2c2cccc[n]12
• 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: 10.1275 ± 0.0003 Å
• b: 10.1811 ± 0.0003 Å
• c: 12.2567 ± 0.0003 Å
• α: 75.949 ± 0.001°
• β: 86.271 ± 0.001°
• γ: 67.905 ± 0.001°
• Cell volume: 1135.45 ± 0.06 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: 0.0334
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No