Information card for entry 7054392

Structure parameters

• Formula: C56 H52 Cu3 N18 O18 S4
• Calculated formula: C56 H52 Cu3 N18 O18 S4
• SMILES: c1(cc(n2c3scc([n]3[Cu]3([n]12)(ON(=O)=O)[n]1c(n2c(cc(C)[n]32)C)scc1c1ccccc1)c1ccccc1)C)C.[Cu](ON(=O)=O)(ON(=O)=O)(ON(=O)=O)ON(=O)=O.c1(cc(n2c3scc(c4ccccc4)[n]3[Cu]3([n]12)(ON(=O)=O)[n]1c(cc(C)n1c1[n]3c(cs1)c1ccccc1)C)C)C
• Title of publication: Co(ii), Ni(ii) and Cu(ii) complexes with phenylthiazole and thiosemicarbazone-derived ligands: synthesis, structure and cytotoxic effects
• Authors of publication: Sobiesiak, Marta; Muzioł, Tadeusz; Rozalski, Marek; Krajewska, Urszula; Budzisz, Elzbieta
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 11
• Pages of publication: 5349
• a: 19.8159 ± 0.0006 Å
• b: 13.1908 ± 0.0006 Å
• c: 25.0863 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6557.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No