Information card for entry 7061316

Structure parameters

• Formula: C40 H24 Br2 Cl2 Cu N2 O4
• Calculated formula: C40 H24 Br2 Cl2 Cu N2 O4
• SMILES: [Cu]12([N](c3ccc(cc3C(=O)c3ccccc3)Cl)=Cc3c(ccc(c3)Br)O1)[N](c1ccc(cc1C(=O)c1ccccc1)Cl)=Cc1cc(ccc1O2)Br
• Title of publication: Synthesis and characterization of novel copper(ii) complexes as potential drug candidates against SARS-CoV-2 main protease
• Authors of publication: Kumar, Sunil; Choudhary, Mukesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 4911 - 4926
• a: 11.182 ± 0.0008 Å
• b: 12.5407 ± 0.0009 Å
• c: 12.5464 ± 0.0009 Å
• α: 93.388 ± 0.003°
• β: 96.567 ± 0.003°
• γ: 93.588 ± 0.002°
• Cell volume: 1740.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No