Information card for entry 7063407

Structure parameters

• Formula: C28 H28 N6 Ni O2 S2
• Calculated formula: C28 H28 N6 Ni O2 S2
• SMILES: C(c1cc2ccc(cc2cc1)OC)=[N]1N=C(NC)S[Ni]21[N](=Cc1cc3ccc(cc3cc1)OC)N=C(NC)S2
• Title of publication: Design and synthesis of copper(ii) and nickel(ii) complexes as potential inhibitors against SARS-CoV-2 viral RNA binding protein and Omicron RBD protein
• Authors of publication: Ahmad, Reyaz; Choudhary, Mukesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 15053 - 15076
• a: 7.9246 ± 0.0005 Å
• b: 8.2663 ± 0.0004 Å
• c: 10.8997 ± 0.0007 Å
• α: 82.906 ± 0.002°
• β: 82.315 ± 0.002°
• γ: 67.927 ± 0.002°
• Cell volume: 653.64 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No