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Information card for entry 2020103
Preview
| Coordinates | 2020103.cif |
|---|---|
| Structure factors | 2020103.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua[1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)pent-1-en-3-ol]cobalt(II) dinitrate dihydrate |
|---|---|
| Formula | C60 H76 Cl8 Co N14 O14 |
| Calculated formula | C60 H76 Cl8 Co N14 O14 |
| SMILES | N(=O)(=O)[O-].[Co]([n]1cnn(c1)/C(=C/c1c(cc(cc1)Cl)Cl)[C@H](C(C)(C)C)O)([n]1cnn(c1)C(=C\c1c(cc(cc1)Cl)Cl)\[C@@H](C(C)(C)C)O)([n]1cnn(c1)C(=C\c1ccc(cc1Cl)Cl)\[C@@H](O)C(C)(C)C)([n]1cnn(c1)/C(=C/c1ccc(cc1Cl)Cl)[C@H](O)C(C)(C)C)([OH2])[OH2].O.N(=O)(=O)[O-].O |
| Title of publication | A new Co^II^ complex of diniconazole: synthesis, crystal structure and antifungal activity |
| Authors of publication | Xi, Teng; Li, Jie; Yan, Biao; Yang, Mingyan; Song, Jirong; Ma, Haixia |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 7.7531 ± 0.001 Å |
| b | 15.2639 ± 0.0019 Å |
| c | 16.29 ± 0.002 Å |
| α | 100.775 ± 0.001° |
| β | 98.323 ± 0.001° |
| γ | 99.464 ± 0.001° |
| Cell volume | 1837.1 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020103.cif 2020103.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020103.cif 2020103.hkl |
| 158189 | 2015-09-21 | cif/ hkl/ Adding structures of 2020103 via cif-deposit CGI script. |
2020103.cif 2020103.hkl |
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Users of the data should acknowledge the original authors of the
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