Information card for entry 7062205

Structure parameters

• Formula: C38 H32 Cl N2 Ni O3 P
• Calculated formula: C38 H32 Cl N2 Ni O3 P
• SMILES: [Ni]12([N](=Cc3c(O1)ccc1ccccc31)c1cc(ccc1O2)Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C
• Title of publication: New nickel(ii) Schiff base complexes as potential tools against SARS-CoV-2 Omicron target proteins: an in silico approach
• Authors of publication: Kumar, Sunil; Choudhary, Mukesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 2350 - 2371
• a: 9.0062 ± 0.0003 Å
• b: 10.8352 ± 0.0004 Å
• c: 16.7548 ± 0.0007 Å
• α: 79.47 ± 0.002°
• β: 88.433 ± 0.001°
• γ: 87.111 ± 0.001°
• Cell volume: 1605.15 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1029
• 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