Information card for entry 7056589

Structure parameters

• Formula: C17 H22 Cl Cu N7 O4
• Calculated formula: C17 H22 Cl Cu N7 O4
• SMILES: [Cu]12(Cl)([NH2][C@H](C(=O)O2)Cc2ccccc2)[n]2c(nc(nc2c2cccc[n]12)N)N.O.O
• Title of publication: Synthesis, crystal structures, molecular docking, in vitro cytotoxicity studies of two new copper(II) complexes: special emphasis on their binding to HSA
• Authors of publication: Shen, Fang; Liu, Ya-Xian; Li, Shu-Min; Jiang, Chi-Kun; Wang, Bing-Feng; Xiong, Yahong; Mao, Zong-Wan; Le, Xue-Yi
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12429 - 12441
• a: 11.462 ± 0.0003 Å
• b: 13.0187 ± 0.0005 Å
• c: 21.6957 ± 0.0004 Å
• α: 83.139 ± 0.002°
• β: 76.475 ± 0.002°
• γ: 70.908 ± 0.003°
• Cell volume: 2971.27 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No