Information card for entry 1505016

Structure parameters

• Formula: C14 H14 Cl4 Cu2 N10
• Calculated formula: C14 H14 Cl4 Cu2 N10
• SMILES: [Cu]12(Cl)(Cl)[n]3[n]([Cu]4(Cl)(Cl)[n]5[n]2cn(N)c5c2[n]4cccc2)cn(N)c3c2[n]1cccc2
• Title of publication: Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.
• Authors of publication: Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1916 - 1924
• a: 8.346 ± 0.001 Å
• b: 14.28 ± 0.004 Å
• c: 8.376 ± 0.003 Å
• α: 90°
• β: 93.43 ± 0.02°
• γ: 90°
• Cell volume: 996.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No