Information card for entry 4341754

Structure parameters

• Formula: C28 H20 Cu N6 O8 S2
• Calculated formula: C28 H20 Cu N6 O8 S2
• SMILES: c12sc([n]([Cu]([n]3c(N)sc4ccccc34)(OC(=O)c3cc(N(=O)=O)ccc3)OC(=O)c3cc(N(=O)=O)ccc3)c2cccc1)N
• Title of publication: Mixed Ligand Cu(II)N2O2 Complexes: Biomimetic Synthesis, Activities in Vitro and Biological Models, Theoretical Calculations.
• Authors of publication: Li, Chen; Yin, Bing; Kang, Yifan; Liu, Ping; Chen, Liang; Wang, Yaoyu; Li, Jianli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141203154341001
• a: 7.3711 ± 0.0011 Å
• b: 9.3327 ± 0.0014 Å
• c: 11.4296 ± 0.0017 Å
• α: 89.498 ± 0.003°
• β: 74.108 ± 0.002°
• γ: 76.736 ± 0.002°
• Cell volume: 734.81 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No