Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1563756
Preview
| Coordinates | 1563756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dinickel(II) helicate of ditopic 2-imidazole-triazole ligand |
|---|---|
| Chemical name | nickel(II) helicate of 1,3-bis(5-(1H-imidazol-2-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene |
| Formula | C74 H87 B2 F8 N31 Ni2 |
| Calculated formula | C74 H87 B2 F8 N31 Ni2 |
| Title of publication | Correlations between ligand field ΔO, spin crossover T1/2 and redox potential Epa in a family of five dinuclear helicates |
| Authors of publication | Singh, Sandhya; Brooker, Sally |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 14.3289 ± 0.0004 Å |
| b | 22.2707 ± 0.0006 Å |
| c | 35.2655 ± 0.0011 Å |
| α | 90° |
| β | 96.353 ± 0.003° |
| γ | 90° |
| Cell volume | 11184.6 ± 0.6 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1472 |
| Residual factor for significantly intense reflections | 0.1241 |
| Weighted residual factors for significantly intense reflections | 0.3255 |
| Weighted residual factors for all reflections included in the refinement | 0.3406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266758 (current) | 2021-06-29 | cif/ Adding structures of 1563751, 1563752, 1563753, 1563754, 1563755, 1563756, 1563757, 1563758, 1563759 via cif-deposit CGI script. |
1563756.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.