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Information card for entry 7059317
Preview
| Coordinates | 7059317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 Co N2 O7 |
|---|---|
| Calculated formula | C26 H24 Co N2 O7 |
| SMILES | [Co]1([OH2])([OH2])([OH2])(OC(=O)c2ccccc2)[n]2c3c4[n]1cccc4ccc3ccc2.[O-]C(=O)c1ccccc1 |
| Title of publication | Unconventional DNA-relevant π-stacked hydrogen bonded arrays involving supramolecular guest benzoate dimers and cooperative anion–π/π–π/π–anion contacts in coordination compounds of Co(ii) and Zn(ii) phenanthroline: experimental and theoretical studies |
| Authors of publication | Bhattacharyya, Manjit K.; Saha, Utpal; Dutta, Debajit; Frontera, Antonio; Verma, Akalesh K.; Sharma, Pranay; Das, Amal |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 11 |
| Pages of publication | 4504 - 4518 |
| a | 13.6288 ± 0.0005 Å |
| b | 14.6252 ± 0.0006 Å |
| c | 13.1217 ± 0.0005 Å |
| α | 90° |
| β | 111.204 ± 0.002° |
| γ | 90° |
| Cell volume | 2438.4 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7059317.cif |
| 257889 | 2020-10-06 | cif/ Updating files of 7059317, 7059318 Original log message: Adding full bibliography for 7059317--7059318.cif. |
7059317.cif |
| 250346 | 2020-04-05 | cif/ Updating files of 7059317, 7059318 Original log message: Adding full bibliography for 7059317--7059318.cif. |
7059317.cif |
| 248145 | 2020-02-14 | cif/ Adding structures of 7059317, 7059318 via cif-deposit CGI script. |
7059317.cif |
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