Information card for entry 4106019

Structure parameters

• Formula: C18 H22 Cl2 Cu N4 S
• Calculated formula: C18 H22 Cl2 Cu N4 S
• SMILES: [Cu]1(Cl)(Cl)[n]2n(c(cc2C)C)C(CSc2ccccc2)n2[n]1c(cc2C)C
• Title of publication: Copper Binding Agents Acting as Copper Ionophores Lead to Caspase Inhibition and Paraptotic Cell Death in Human Cancer Cells
• Authors of publication: Tardito, Saverio; Bassanetti, Irene; Bignardi, Chiara; Elviri, Lisa; Tegoni, Matteo; Mucchino, Claudio; Bussolati, Ovidio; Franchi-Gazzola, Renata; Marchiò, Luciano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 16
• Pages of publication: 6235 - 6242
• a: 7.263 ± 0.001 Å
• b: 15.448 ± 0.002 Å
• c: 18.549 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No