Information card for entry 7034100

Structure parameters

• Formula: C44 H40 Cl4 Cu4 N16 O2 S4
• Calculated formula: C44 H40 Cl4 Cu4 N16 O2 S4
• SMILES: C1(=N[N]2[Cu](S1)([S]1C(N)=N[N]3=Cc4[n](c5c(cc4)cccc5)[Cu]413[Cl][Cu]13([N](N=C(N)[S]3[Cu]35([N](=Cc6ccc7ccccc7[n]36)N=C(N)S5)Cl)=Cc3[n]1c1c(cc3)cccc1)[Cl]4)(Cl)[n]1c(C=2)ccc2ccccc12)N.O.O
• Title of publication: Synthesis, X-ray structure and in vitro cytotoxicity studies of Cu(I/II) complexes of thiosemicarbazone: Special emphasis on their interactions with DNA
• Authors of publication: Bhakat, Saswati; Chakraborty, Ayon; Dash, Subhashree Priyadarsini; Panda, Alok K.; Acharyya, Rama; Biswas, Ashis; Mukhopadhyay, Subhadip; Bhutia, Sujit; Crochet, Aurelien; Patil, Yogesh prakash; Nethaji, Munirathinam; Dinda, Rupam
• Journal of publication: Dalton Trans.
• Year of publication: 2015
• a: 8.9472 ± 0.0015 Å
• b: 9.8129 ± 0.0016 Å
• c: 14.928 ± 0.002 Å
• α: 85.086 ± 0.003°
• β: 72.973 ± 0.003°
• γ: 80.782 ± 0.003°
• Cell volume: 1236 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1261
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No