Information card for entry 4106013

Structure parameters

• Formula: C40 H62 Cl4 Cu2 N6 O2 S2
• Calculated formula: C40 H62 Cl4 Cu2 N6 O2 S2
• SMILES: [Cu]12(Cl)([n]3c(cc(C(C)C)n3[C@H](CSC)c3c(c(c(c[n]23)C)OC)C)C(C)C)[Cl][Cu]2([Cl]1)(Cl)[n]1c([C@H](CSC)n3c(cc(C(C)C)[n]23)C(C)C)c(c(c(c1)C)OC)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: 9.304 ± 0.006 Å
• b: 11.801 ± 0.008 Å
• c: 12.441 ± 0.009 Å
• α: 73.951 ± 0.009°
• β: 74.725 ± 0.009°
• γ: 68.733 ± 0.009°
• Cell volume: 1202.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2196
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No