Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1563754
Preview
| Coordinates | 1563754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | diiron(II) helicate of ditopic 4-N-Me-imidazole-triazole ligand |
|---|---|
| Chemical name | Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(1-methyl-1H-imidazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene |
| Formula | C94 H124 B4 F16 Fe2 N36 O |
| Calculated formula | C94 H124 B4 F16 Fe2 N36 O |
| SMILES | [Fe]12345[n]6c(c7[n]1nc(n7CC(C)C)c1cc(c7n[n]8[Fe]9%10([n]%11cn(C)cc%11c8n7CC(C)C)([n]7nc(n(c7c7[n]9cn(C)c7)CC(C)C)c7cc(ccc7)c7n[n]3c(n7CC(C)C)c3[n]2cn(c3)C)[n]2nc(n(c2c2[n]%10cn(C)c2)CC(C)C)c2cc(ccc2)c2n[n]5c(n2CC(C)C)c2[n]4cn(c2)C)ccc1)cn(C)c6.CCOCC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| 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 | 17.797 ± 0.0004 Å |
| b | 18.8632 ± 0.0005 Å |
| c | 19.229 ± 0.0003 Å |
| α | 66.217 ± 0.002° |
| β | 73.98 ± 0.002° |
| γ | 74.493 ± 0.002° |
| Cell volume | 5587.6 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.2104 |
| Weighted residual factors for all reflections included in the refinement | 0.2137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1563754.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.