Information card for entry 4118041

Structure parameters

• Common name: [Cu(pytren-a)](ClO4)2
• Formula: C28 H33 Cl2 Cu N5 O8
• Calculated formula: C28 H33 Cl2 Cu N5 O8
• SMILES: [Cu]1234[n]5c6C[NH]1CC[N]2(CC[NH]3Cc5ccc6)CC[NH]4Cc1c2ccccc2cc2ccccc12.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: 31.246 ± 0.009 Å
• b: 10.8069 ± 0.0017 Å
• c: 35.036 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11831 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.3494
• Residual factor for significantly intense reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.755
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No