Information card for entry 7042280

Structure parameters

• Formula: C16 H20 Cu2 N6 O11 S4
• Calculated formula: C16 H20 Cu2 N6 O11 S4
• SMILES: [Cu]12(Oc3ccc(S(=O)(=O)[O-])cc3C=[N]2NC(=[S]1)N)([OH2])OS(=O)(=O)c1ccc2O[Cu]3([N](NC(=[S]3)N)=Cc2c1)([OH2])[OH2]
• Title of publication: Copper(ii) thiosemicarbazone complexes induce marked ROS accumulation and promote nrf2-mediated antioxidant response in highly resistant breast cancer cells.
• Authors of publication: Sîrbu, Angela; Palamarciuc, Oleg; Babak, Maria V.; Lim, Jia Min; Ohui, Kateryna; Enyedy, Eva A.; Shova, Sergiu; Darvasiová, Denisa; Rapta, Peter; Ang, Wee Han; Arion, Vladimir B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 3833 - 3847
• a: 13.5205 ± 0.0008 Å
• b: 11.0919 ± 0.0006 Å
• c: 16.2446 ± 0.0009 Å
• α: 90°
• β: 96.219 ± 0.005°
• γ: 90°
• Cell volume: 2421.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No