Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519178
Preview
| Coordinates | 4519178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H21 F6 Ir N2 O4 |
|---|---|
| Calculated formula | C20 H21 F6 Ir N2 O4 |
| Title of publication | Alkane Dehydrogenation Catalyzed by a Fluorinated Phebox Iridium Complex |
| Authors of publication | Zhou, Xiaoguang; Malakar, Santanu; Dugan, Thomas; Wang, Kun; Sattler, Aaron; Marler, David O.; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 14194 - 14209 |
| a | 10.6577 ± 0.001 Å |
| b | 12.06 ± 0.0011 Å |
| c | 17.0706 ± 0.0015 Å |
| α | 90° |
| β | 97.183 ± 0.002° |
| γ | 90° |
| Cell volume | 2176.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0368 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271044 (current) | 2021-12-03 | cif/ Adding structures of 4519178 via cif-deposit CGI script. |
4519178.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.