Information card for entry 7120752

Structure parameters

• Formula: C42 H40 Cl Cu2 N12 O4 S3
• Calculated formula: C42 H40 Cl Cu2 N12 O4 S3
• SMILES: [Cu]12([n]3c(C(=[N]2N=C(S1)Nc1ccccc1)C)cccc3)[S]1[Cu]234(SC(=N[N]3=C(C)c3[n]4cccc3)Nc3ccccc3)[N](N=C1Nc1ccccc1)=C(C)c1[n]2cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and Biological Activities
• Authors of publication: Wang, Yu-Ting; Fang, Yan; Zhao, Meng; Li, Xue; Ji, Yu-Mei; Han, Qiuxia
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2017
• a: 13.541 ± 0.008 Å
• b: 14.426 ± 0.008 Å
• c: 14.744 ± 0.009 Å
• α: 68.437 ± 0.012°
• β: 74.165 ± 0.011°
• γ: 86.838 ± 0.011°
• Cell volume: 2574 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2066
• Residual factor for significantly intense reflections: 0.143
• Weighted residual factors for significantly intense reflections: 0.4065
• Weighted residual factors for all reflections included in the refinement: 0.4264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No