Information card for entry 7062821

Structure parameters

• Formula: C19 H17 Cl Cu N6 O4 S2
• Calculated formula: C19 H17 Cl Cu N6 O4 S2
• SMILES: [n]12c3c4[n](cccc4ccc3ccc1)[Cu]132[N](N=C(SC)S3)=Cc2[n]1ccn2C.[O-]Cl(=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: 8.091 ± 0.002 Å
• b: 27.271 ± 0.007 Å
• c: 11.092 ± 0.003 Å
• α: 90°
• β: 110.96 ± 0.003°
• γ: 90°
• Cell volume: 2285.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No