Information card for entry 7038990

Structure parameters

• Formula: C13 H11 Cl Cu N4 S
• Calculated formula: C13 H11 Cl Cu N4 S
• SMILES: [Cu]12([n]3c(C(=[N]2N=C(S1)N)c1ccccc1)cccc3)Cl
• 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: 11.006 ± 0.002 Å
• b: 21.944 ± 0.004 Å
• c: 11.945 ± 0.002 Å
• α: 90°
• β: 108.09 ± 0.03°
• γ: 90°
• Cell volume: 2742.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.741
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No