Information card for entry 4118042

Structure parameters

• Common name: [Cu(pytren-al)](ClO4)2
• Formula: C16 H30 Cl2 Cu N6 O8
• Calculated formula: C16 H30 Cl2 Cu N6 O8
• SMILES: [Cu]12345[n]6c7C[NH]3CC[N]2(CC[NH]1Cc6ccc7)CC[NH]4CCC[NH2]5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Modulation of DNA Binding by Reversible Metal-Controlled Molecular Reorganizations of Scorpiand-like Ligands
• Authors of publication: Mario Inclán; M. Teresa Albelda; Juan C. Frías; Salvador Blasco; Begoña Verdejo; Carolina Serena; Clàudia Salat-Canela; Maria Luisa Díaz; Antonio García-España; Enrique García-España
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9644 - 9656
• a: 17.3147 ± 0.0007 Å
• b: 12.8809 ± 0.0009 Å
• c: 21.1273 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4712 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2335
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.3395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No