Information card for entry 1517345

Structure parameters

• Formula: C86 H100 Cl6 Cu3 N12 O10
• Calculated formula: C86 H100 Cl6 Cu3 N12 O10
• SMILES: [Cu]1234([Cl][Cu]([Cl]2)(Cl)([n]2[n]4c4n(c2c2cccc(c2O)C(C)(C)C)c2ccccc2cc4)[n]2nc(n4c5ccccc5ccc24)c2cccc(c2O)C(C)(C)C)[Cl][Cu](Cl)([Cl]1)([n]1[n]3c2n(c1c1cccc(c1O)C(C)(C)C)c1ccccc1cc2)[n]1nc(n2c3ccccc3ccc12)c1cccc(c1O)C(C)(C)C.OC.OC.OC.OC.OC.OC
• 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: 10.9272 ± 0.001 Å
• b: 11.816 ± 0.0011 Å
• c: 18.887 ± 0.002 Å
• α: 73.759 ± 0.001°
• β: 81.897 ± 0.001°
• γ: 72.621 ± 0.001°
• Cell volume: 2230 ± 0.4 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: 0.0586
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No