Information card for entry 7060615

Structure parameters

• Formula: C16 H12 N6 S
• Calculated formula: C16 H12 N6 S
• SMILES: s1c(N/N=C(/c2nccnc2)C)nc(c1)c1ccc(cc1)C#N
• 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: 7.9257 ± 0.0006 Å
• b: 17.9072 ± 0.0012 Å
• c: 10.7961 ± 0.0007 Å
• α: 90°
• β: 92.024 ± 0.002°
• γ: 90°
• Cell volume: 1531.3 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No