Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108784
Preview
| Coordinates | 2108784.cif |
|---|---|
| Structure factors | 2108784.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis(1,6-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II) |
|---|---|
| Formula | C16 H18 N2 O7 Zn |
| Calculated formula | C16 H18 N2 O7 Zn |
| SMILES | [Zn]12([O]=C3C=C(N(C=C3C(=O)O2)C)C)([O]=C2C(=CN(C(=C2)C)C)C(=O)O1)[OH2] |
| Title of publication | Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering |
| Authors of publication | May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| a | 8.2959 ± 0.0003 Å |
| b | 10.1989 ± 0.0004 Å |
| c | 10.3466 ± 0.0004 Å |
| α | 70.187 ± 0.005° |
| β | 82.585 ± 0.006° |
| γ | 79.659 ± 0.006° |
| Cell volume | 808.01 ± 0.06 Å3 |
| Cell temperature | 138 ± 2 K |
| Ambient diffraction temperature | 138 ± 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262344 (current) | 2021-03-02 | cif/ hkl/ Adding structures of 2108783, 2108784, 2108785, 2108786 via cif-deposit CGI script. |
2108784.cif 2108784.hkl |
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.