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Information card for entry 1561404
Preview
| Coordinates | 1561404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H38 Co N8 O14 S2 |
|---|---|
| Calculated formula | C36 H38 Co N8 O14 S2 |
| SMILES | c1cc(c2nnc(c3ccncc3)o2)cc[n]1[Co]([n]1ccc(cc1)c1nnc(c2ccncc2)o1)([OH2])([OH2])([OH2])[OH2].[O-]S(=O)(=O)c1ccccc1.O.O=S(=O)([O-])c1ccccc1.O |
| Title of publication | Novel bipyridinyl oxadiazole-based metal coordination complexes: High efficient and green synthesis of 3,4-dihydropyrimidin-2(1H)-ones through the Biginelli reactions |
| Authors of publication | Wang, Jin-Hua; Zhang, E.; Tang, Gui-Mei; Wang, Yong-Tao; Cui, Yue-Zhi; Ng, Seik Weng |
| Journal of publication | Journal of Solid State Chemistry |
| Year of publication | 2016 |
| Journal volume | 241 |
| Pages of publication | 86 - 98 |
| a | 10.796 ± 0.005 Å |
| b | 7.74 ± 0.005 Å |
| c | 25.054 ± 0.005 Å |
| α | 90° |
| β | 98.129 ± 0.005° |
| γ | 90° |
| Cell volume | 2072.5 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561404.cif |
| 263519 | 2021-04-01 | cif/ Adding structures of 1561404, 1561405, 1561406 via cif-deposit CGI script. |
1561404.cif |
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Users of the data should acknowledge the original authors of the
structural data.