Information card for entry 4341752

Structure parameters

• Formula: C28 H20 Cu N6 O8 S2
• Calculated formula: C28 H20 Cu N6 O8 S2
• SMILES: c12c(cccc1)[n](c(N)s2)[Cu](OC(=O)c1ccccc1N(=O)=O)([n]1c2c(cccc2)sc1N)OC(=O)c1ccccc1N(=O)=O
• 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: 21.565 ± 0.003 Å
• b: 9.4739 ± 0.0013 Å
• c: 14.027 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2865.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No