Information card for entry 7003939

Structure parameters

• Common name: tris diimine copper(II)
• Chemical name: tris diimine copper(II)
• Formula: C42 H38 Cl2 Cu N6 O9
• Calculated formula: C42 H38 Cl2 Cu N6 O9
• SMILES: [Cu]123([n]4cccc5c(c(c6ccc[n]1c6c45)C)C)([n]1cccc4c(c(c5ccc[n]2c5c14)C)C)[n]1cccc2c(c(c4ccc[n]3c4c12)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Interaction of rac-[Cu(diimine)3]2+ and rac-[Zn(diimine)3]2+ complexes with CT DNA: effect of fluxional Cu(ii) geometry on DNA binding, ligand–promoted exciton coupling and prominent DNA cleavage
• Authors of publication: Ramakrishnan, Sethu; Palaniandavar, Mallayan
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3866 - 3878
• a: 12.579 ± 0.003 Å
• b: 18.022 ± 0.004 Å
• c: 18.052 ± 0.004 Å
• α: 90°
• β: 101.14 ± 0.03°
• γ: 90°
• Cell volume: 4015.3 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No