Information card for entry 7062819

Structure parameters

• Formula: C23 H19 Cl Cu N6 O4 S2
• Calculated formula: C23 H19 Cl Cu N6 O4 S2
• SMILES: [Cu]123(SC(SC)=N[N]2=C(c2[n]1c1c([nH]2)cccc1)C)[n]1c2c4[n]3cccc4ccc2ccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Copper(ii) complexes of the CuN4S core: selective cytotoxicity to cancerous cells, ROS generation and induction of apoptosis
• Authors of publication: Malakar, Kakoli; Selvakumaran, Balasubramaniam; Murali, Mariappan; Arul Prakash, Pitchan; Sangeetha, Somasundaram; Sohtun, Winaki P.; Jaabir, Mohamed Sultan Mohamed; Velusamy, Marappan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 43
• Pages of publication: 20070 - 20087
• a: 8.012 ± 0.0017 Å
• b: 11.649 ± 0.002 Å
• c: 13.796 ± 0.003 Å
• α: 98.427 ± 0.011°
• β: 99.066 ± 0.011°
• γ: 94.234 ± 0.011°
• Cell volume: 1251.6 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0771
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1172
• 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