Information card for entry 7248199

Structure parameters

• Formula: C24 H18 N2 Ni O2
• Calculated formula: C24 H18 N2 Ni O2
• SMILES: c12c(c3ccccc3cc1)C=[N]1CC[N]3=Cc4c5ccccc5ccc4O[Ni]13O2
• Title of publication: Unusual Ni⋯Ni interaction in Ni(ii) complexes as potential inhibitors for the development of new anti-SARS-CoV-2 Omicron drugs
• Authors of publication: Singh, Simranjeet; Choudhary, Mukesh
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 17.8664 ± 0.0014 Å
• b: 8.2689 ± 0.0005 Å
• c: 13.0861 ± 0.0008 Å
• α: 90°
• β: 99.896 ± 0.006°
• γ: 90°
• Cell volume: 1904.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No