Information card for entry 1517348

Structure parameters

• Formula: C31 H32 Cl2 Cu2 N6 O11
• Calculated formula: C31 H32 Cl2 Cu2 N6 O11
• SMILES: [Cu]1234[n]5c(N[N]4=Cc4c6[O]2[Cu]21([n]1c(N[N]2=Cc6cc(c4)C(C)(C)C)ccc2ccccc12)([OH]3)[OH]C)ccc1ccccc51.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Highly cytotoxic DNA-interacting copper(ii) coordination compounds.
• Authors of publication: Brissos, Rosa F.; Torrents, Ester; Mariana Dos Santos Mello, Francyelli; Carvalho Pires, Wanessa; de Paula Silveira-Lacerda, Elisângela; Caballero, Ana B.; Caubet, Amparo; Massera, Chiara; Roubeau, Olivier; Teat, Simon J.; Gamez, Patrick
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1853 - 1868
• a: 7.629 ± 0.003 Å
• b: 13.448 ± 0.004 Å
• c: 17.723 ± 0.005 Å
• α: 110.693 ± 0.004°
• β: 97.801 ± 0.004°
• γ: 94.246 ± 0.004°
• Cell volume: 1670.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No