Information card for entry 7060617

Structure parameters

• Formula: C32 H22 Cl N12 Ni O4 S2
• Calculated formula: C32 H22 Cl N12 Ni O4 S2
• SMILES: [Ni]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.Cl(=O)(=O)(=O)[O-]
• 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: 9.7741 ± 0.0011 Å
• b: 12.1509 ± 0.0013 Å
• c: 14.074 ± 0.0016 Å
• α: 94.392 ± 0.004°
• β: 90.811 ± 0.004°
• γ: 94.002 ± 0.004°
• Cell volume: 1662.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No