Information card for entry 1553267

Structure parameters

• Formula: C12 H22 Cl Cu N5 O4 S
• Calculated formula: C12 H22 Cl Cu N5 O4 S
• SMILES: [Cu]12(Cl)(SC(=N[N]2=Cc2[n]1cc(cc2)CN1CCOCC1)N)[OH2].O.O
• Title of publication: New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
• Authors of publication: Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 512 - 530
• a: 9.2626 ± 0.0008 Å
• b: 9.5087 ± 0.0008 Å
• c: 11.0617 ± 0.0009 Å
• α: 89.565 ± 0.002°
• β: 76.519 ± 0.002°
• γ: 67.742 ± 0.002°
• Cell volume: 873.29 ± 0.13 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: 0.0233
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No