Information card for entry 4121882

Structure parameters

• Formula: C20 H31 Cl2 Cu N3 O
• Calculated formula: C20 H31 Cl2 Cu N3 O
• SMILES: [Cu]1(Cl)(Cl)[n]2n(c(C(C)(C)C)cc2C(C)(C)C)Cc2[n]1cc(c(OC)c2C)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: 16.047 ± 0.001 Å
• b: 10.655 ± 0.001 Å
• c: 28.388 ± 0.002 Å
• α: 90°
• β: 106.313 ± 0.001°
• γ: 90°
• Cell volume: 4658.4 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4106009
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No