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Information card for entry 2311974
Preview
| Coordinates | 2311974.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-κ<i>N</i>^9^)bis(4,4'-oxydibenzoato-κ<i>O</i>)cobalt(II) dihydrate |
|---|---|
| Formula | C38 H38 Co N12 O14 |
| Calculated formula | C38 H38 Co N12 O14 |
| SMILES | c1[n](c2c([nH]1)nc([nH]c2N)N)[Co](OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)[O-])([OH2])([OH2])(OC(=O)c1ccc(Oc2ccc(cc2)C(=O)[O-])cc1)[n]1c[nH]c2c1c(N)[nH]c(n2)N.O.O |
| Title of publication | Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN<sup>9</sup>)bis(4,4'-oxydibenzoato-κO)cobalt(II) dihydrate. |
| Authors of publication | Atria, Ana María; Parada, José; Moreno, Yanko; Suárez, Sebastián; Baggio, Ricardo; Peña, Octavio |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 1 |
| Pages of publication | 37 - 44 |
| a | 7.356 ± 0.0009 Å |
| b | 11.589 ± 0.0015 Å |
| c | 12.0655 ± 0.0015 Å |
| α | 73.757 ± 0.002° |
| β | 88.232 ± 0.002° |
| γ | 83.876 ± 0.002° |
| Cell volume | 981.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311974.cif |
| 246195 | 2019-12-26 | cif/ Adding structures of 2311974 via cif-deposit CGI script. |
2311974.cif |
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Users of the data should acknowledge the original authors of the
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