Information card for entry 7059743

Structure parameters

• Chemical name: chloro-(2-((1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylene)hydrazine-1-carbothioamide)-copper(II)
• Formula: C12 H14 Cl Cu N3 O S
• Calculated formula: C12 H14 Cl Cu N3 O S
• SMILES: Cl[Cu]12[N](NC(=[S]1)N)=Cc1c(O2)c2c(cc1)CCCC2
• Title of publication: Salicylaldehyde thiosemicarbazone copper complexes: impact of hybridization with estrone on cytotoxicity, solution stability and redox activity
• Authors of publication: Petrasheuskaya, Tatsiana V.; Kiss, Márton A.; Dömötör, Orsolya; Holczbauer, Tamás; May, Nóra V.; Spengler, Gabriella; Kincses, Annamária; Čipak Gašparović, Ana; Frank, Éva; Enyedy, Éva A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12154 - 12168
• a: 12.362 ± 0.0007 Å
• b: 9.1718 ± 0.0005 Å
• c: 24.3156 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2756.9 ± 0.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.1326
• Weighted residual factors for significantly intense reflections: 0.2597
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No