Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7714447
Preview
| Coordinates | 7714447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H99 B3 F3 Ir3 N18 O3 |
|---|---|
| Calculated formula | C87 H99 B3 F3 Ir3 N18 O3 |
| Title of publication | CH Bond-activation in aromatic ketones mediated by Iridium-Tris(pyrazolyl) borate complexes |
| Authors of publication | Ortiz-Hernández, Mariana; Salazar, Verónica; Mendoza-Espinosa, Daniel; Gomez-Bonilla, Manuel Alejandro; Cristobal, Crispin; Ortega-Alfaro, M. Carmen; Suárez, Andrés; Sandoval-Chavez, Cesar |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 21.333 ± 0.003 Å |
| b | 21.333 ± 0.003 Å |
| c | 41.366 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 16303 ± 4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1497 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287529 (current) | 2023-11-11 | cif/ Adding structures of 7714446, 7714447 via cif-deposit CGI script. |
7714447.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.