Information card for entry 7038988

Structure parameters

• Formula: C28 H26 Cl2 Cu2 N8 O0 S2
• Calculated formula: C28 H26 Cl2 Cu2 N8 S2
• SMILES: c1ccc[n]2[Cu]34([N](N=C(NC)S3)=C(c12)c1ccccc1)[Cl][Cu]12([N](N=C(NC)S2)=C(c2cccc[n]12)c1ccccc1)[Cl]4
• Title of publication: Four Cu(ii) complexes based on antitumor chelators: synthesis, structure, DNA binding/damage, HSA interaction and enhanced cytotoxicity.
• Authors of publication: Liu, Ya-Hong; Li, Ang; Shao, Jia; Xie, Cheng-Zhi; Song, Xue-Qing; Bao, Wei-Guo; Xu, Jing-Yuan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8036 - 8049
• a: 8.67 ± 0.004 Å
• b: 9.585 ± 0.005 Å
• c: 9.816 ± 0.004 Å
• α: 69.619 ± 0.019°
• β: 71.22 ± 0.02°
• γ: 81.89 ± 0.02°
• Cell volume: 723.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No