Information card for entry 7054295

Structure parameters

• Formula: C20 H28 Cl Cu2 N7 O5 S2
• Calculated formula: C20 H28 Cl Cu2 N7 O5 S2
• SMILES: [Cu]123(Cl)Oc4c([N]1=C1C(O[Cu]5(O1)([OH]C)[n]1c(scc1c1[n]5c(sc1)N)N)=[N]2CC[N]3(C)C)cccc4.OC
• Title of publication: Synthesis, structure and molecular docking studies of dicopper(ii) complexes bridged by N-phenolato-N′-[2-(dimethylamino)ethyl]oxamide: the influence of terminal ligands on cytotoxicity and reactivity towards DNA and protein BSA
• Authors of publication: Zheng, Kang; Liu, Fang; Xu, Xiao-Mei; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 2964
• a: 12.929 ± 0.006 Å
• b: 13.466 ± 0.006 Å
• c: 15.957 ± 0.007 Å
• α: 90°
• β: 99.945 ± 0.008°
• γ: 90°
• Cell volume: 2736 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No