Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7060033
Preview
| Coordinates | 7060033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N4 Ni O6 |
|---|---|
| Calculated formula | C22 H18 N4 Ni O6 |
| SMILES | [Ni]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[n]1c(C(=O)O3)cccc1C(=O)O4.O.O |
| Title of publication | Solvothermal synthesis and characterization of novel [Ni(ii)(Tpy)(Pydc)]·2H2O metal–organic framework as an adsorbent for the uptake of caffeine drug from aqueous solution |
| Authors of publication | Olawale, Margaret D.; Obaleye, Joshua O.; Oladele, Ebenezer O. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 43 |
| Pages of publication | 18780 - 18791 |
| a | 8.222 ± 0.0012 Å |
| b | 10.7213 ± 0.0015 Å |
| c | 12.7485 ± 0.0019 Å |
| α | 101.309 ± 0.003° |
| β | 92.147 ± 0.003° |
| γ | 108.191 ± 0.003° |
| Cell volume | 1041 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0303 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060033.cif |
| 259611 | 2020-12-06 | cif/ Updating files of 7060033 Original log message: Adding full bibliography for 7060033.cif. |
7060033.cif |
| 258294 | 2020-10-10 | cif/ Adding structures of 7060033 via cif-deposit CGI script. |
7060033.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.