Information card for entry 2022581

Structure parameters

• Chemical name: Hexakis(μ~2~-2-anilinobenzoato)diaquatrizinc(II)
• Formula: C78 H64 N6 O14 Zn3
• Calculated formula: C78 H64 N6 O14 Zn3
• SMILES: C1(c2c(cccc2)Nc2ccccc2)=[O][Zn]2(OC(=[O][Zn]34(O1)([O]=C(O2)c1ccccc1Nc1ccccc1)OC(c1c(cccc1)Nc1ccccc1)=[O][Zn](OC(=[O]3)c1c(Nc2ccccc2)cccc1)([O]=C(O4)c1ccccc1Nc1ccccc1)[OH2])c1c(Nc2ccccc2)cccc1)[OH2]
• Title of publication: Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex with <i>N</i>-phenylanthranilic acid ligands
• Authors of publication: Mbani O., Armel L.; Bonnand, Evan F.; Paboudam, Awawou G.; Brannon, Jacob P.; Gardner-Ricossa, Kevyn D.; Stieber, S. Chantal E.; Agwara, Moise O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 11.0968 ± 0.0005 Å
• b: 12.8319 ± 0.0006 Å
• c: 13.3134 ± 0.0006 Å
• α: 111.703 ± 0.002°
• β: 108.028 ± 0.002°
• γ: 93.125 ± 0.002°
• Cell volume: 1643.97 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes