Information card for entry 7062815

Structure parameters

• Formula: C20 H16 Cl Cu N5 O4 S2
• Calculated formula: C20 H16 Cl Cu N5 O4 S2
• SMILES: [Cu]123(SC(=N[N]2=Cc2[n]3cccc2)SC)[n]2c3c4[n]1cccc4ccc3ccc2.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: 7.8582 ± 0.0016 Å
• b: 11.705 ± 0.002 Å
• c: 25.438 ± 0.005 Å
• α: 92.653 ± 0.005°
• β: 98.148 ± 0.005°
• γ: 98.08 ± 0.005°
• Cell volume: 2287.9 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No