Information card for entry 7060616

Structure parameters

• Formula: C32 H22 N12 S2 Zn
• Calculated formula: C32 H22 N12 S2 Zn
• SMILES: [Zn]1234([n]5ccncc5C(=[N]1N=C1SC=C(N21)c1ccc(cc1)C#N)C)[n]1ccncc1C(=[N]3N=C1SC=C(N41)c1ccc(cc1)C#N)C
• Title of publication: Anticancer activity, DNA binding and docking study of M(ii)-complexes (M = Zn, Cu and Ni) derived from a new pyrazine–thiazole ligand: synthesis, structure and DFT
• Authors of publication: Bera, Pradip; Aher, Abhishek; Brandao, Paula; Manna, Sunil Kumar; Bhattacharyya, Indranil; Mondal, Gopinath; Jana, Abhimanyu; Santra, Ananyakumari; Bera, Pulakesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 11999 - 12015
• a: 37.6726 ± 0.0013 Å
• b: 9.0541 ± 0.0003 Å
• c: 18.5487 ± 0.0007 Å
• α: 90°
• β: 105.772 ± 0.001°
• γ: 90°
• Cell volume: 6088.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No