Information card for entry 7056588

Structure parameters

• Formula: C13 H19 Cl Cu N7 O2.5 S
• Calculated formula: C13 H19 Cl Cu N7 O2.5 S
• SMILES: [Cu]12(Cl)([n]3ccccc3c3nc(nc([n]13)N)N)[NH2][C@H](C(=O)O2)CCSC.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: 11.5443 ± 0.0003 Å
• b: 11.6413 ± 0.0003 Å
• c: 15.0137 ± 0.0004 Å
• α: 74.386 ± 0.002°
• β: 69.643 ± 0.002°
• γ: 74.148 ± 0.002°
• Cell volume: 1785.5 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No