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Information card for entry 2022581
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| Coordinates | 2022581.cif |
|---|---|
| Structure factors | 2022581.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273551 (current) | 2022-03-09 | cif/ hkl/ Adding structures of 2022581 via cif-deposit CGI script. |
2022581.cif 2022581.hkl |
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