Information card for entry 7034971

Structure parameters

• Formula: C17 H21 Cl Cu N6 O3 S
• Calculated formula: C17 H21 Cl Cu N6 O3 S
• SMILES: [Cu]12(Cl)(SC(=N[N]2=Cc2[n]1c(ccc2)Cn1c(ccc1)C(=O)OC)N)[O]=CN(C)C
• Title of publication: Strong effect of copper(ii) coordination on antiproliferative activity of thiosemicarbazone-piperazine and thiosemicarbazone-morpholine hybrids.
• Authors of publication: Bacher, Felix; Dömötör, Orsolya; Chugunova, Anastasia; Nagy, Nóra V; Filipović, Lana; Radulović, Siniša; Enyedy, Éva A; Arion, Vladimir B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 9071 - 9090
• a: 8.0848 ± 0.0004 Å
• b: 12.1277 ± 0.0006 Å
• c: 12.3563 ± 0.0005 Å
• α: 63.8664 ± 0.0017°
• β: 83.4075 ± 0.0018°
• γ: 73.0771 ± 0.0017°
• Cell volume: 1040.45 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No