Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7714468
Preview
| Coordinates | 7714468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H33 Cl2 Co N5 O |
|---|---|
| Calculated formula | C18 H33 Cl2 Co N5 O |
| SMILES | [Co]1234(Cl)[n]5c6C[NH]1CCC[N]14CC[N]3(CCC[NH]2Cc5ccc6)CC1.[Cl-].OC |
| Title of publication | Trigonal prismatic coordination geometry imparted by a macrocyclic ligand: an approach to large axial magnetic anisotropy for Co(II) |
| Authors of publication | Zahradníková, Eva; Sutter, Jean-Pascal; Halaš, Petr; Drahoš, Bohuslav |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 10.758 ± 0.0002 Å |
| b | 13.7934 ± 0.0003 Å |
| c | 31.8783 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4730.4 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287631 (current) | 2023-11-16 | cif/ Adding structures of 7714468, 7714469, 7714470, 7714471, 7714472, 7714473, 7714474 via cif-deposit CGI script. |
7714468.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.