Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514152
Preview
| Coordinates | 4514152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H28 F3 Ir N2 O2 S |
|---|---|
| Calculated formula | C25 H28 F3 Ir N2 O2 S |
| SMILES | [Ir]123456([NH2][C@H]([C@@H](N1S(=O)(=O)C(F)(F)F)c1ccccc61)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | A Bifunctional Iridium Catalyst Modified for Persistent Hydrogen Generation from Formic Acid: Understanding Deactivation via Cyclometalation of a 1,2-Diphenylethylenediamine Motif |
| Authors of publication | Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Pages of publication | 4479 |
| a | 20.7776 Å |
| b | 14.3517 Å |
| c | 18.813 Å |
| α | 90° |
| β | 111.073° |
| γ | 90° |
| Cell volume | 5234.75 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197577 (current) | 2017-06-07 | cif/ Adding structures of 4514152 via cif-deposit CGI script. |
4514152.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.