Information card for entry 1505018

Structure parameters

• Formula: C9 H11 Cl2 Cu N5 S
• Calculated formula: C9 H11 Cl2 Cu N5 S
• 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: 8.649 ± 0.003 Å
• b: 9.313 ± 0.005 Å
• c: 9.371 ± 0.004 Å
• α: 68.69 ± 0.02°
• β: 71.86 ± 0.02°
• γ: 79.27 ± 0.02°
• Cell volume: 666 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No