Information card for entry 1517349

Structure parameters

• Formula: C93 H125 Cu8 N31 O43
• Calculated formula: C89 H87 Cu8 N31 O39
• SMILES: [Cu]1234[OH][Cu]56([O]1c1c(cc(cc1C=[N]5Nc1[n]6cccc1)C(C)(C)C)C=[N]3Nc1[n]4cccc1)ON(=[O]2)=O.[Cu]123[n]4c(N[N]1=Cc1c5[O]2[Cu]2([OH]3)([N](Nc3[n]2cccc3)=Cc5cc(c1)C(C)(C)C)[OH][Cu]123[OH][Cu]56([n]7c(N[N]5=Cc5c([O]16)c(cc(c5)C(C)(C)C)C=[N]3Nc1[n]2cccc1)cccc7)[OH]1[Cu]23[n]5c(N[N]2=Cc2c6[O]3[Cu]13([N](Nc1[n]3cccc1)=Cc6cc(c2)C(C)(C)C)ON(=O)=O)cccc5)cccc4.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.O.O.O.O.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: 15.8661 ± 0.0005 Å
• b: 15.9224 ± 0.0005 Å
• c: 26.4434 ± 0.0009 Å
• α: 76.076 ± 0.001°
• β: 87.396 ± 0.001°
• γ: 68.366 ± 0.001°
• Cell volume: 6020.3 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No