Information card for entry 4106016

Structure parameters

• Formula: C38 H32 Cl4 Cu2 N8 S2
• Calculated formula: C38 H32 Cl4 Cu2 N8 S2
• SMILES: [Cu]12(Cl)([n]3n(C(c4ccccc4Sc4ccccc4)n4[n]1ccc4)ccc3)[Cl][Cu]1(Cl)([Cl]2)[n]2cccn2C(c2ccccc2Sc2ccccc2)n2ccc[n]12
• 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: 8.483 ± 0.001 Å
• b: 20.248 ± 0.003 Å
• c: 11.613 ± 0.002 Å
• α: 90°
• β: 105.14 ± 0.004°
• γ: 90°
• Cell volume: 1925.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1375
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No