Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4081604
Preview
| Coordinates | 4081604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H41 Cl9 Ir2 N4 |
|---|---|
| Calculated formula | C35 H41 Cl9 Ir2 N4 |
| SMILES | [Ir]12345([n]6ccccc6c6[n]1n1[Ir]789%10([n]%11c(c1c6)cccc%11)(Cl)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-] |
| Title of publication | Probing the Viability of Oxo-Coupling Pathways in Iridium-Catalyzed Oxygen Evolution |
| Authors of publication | Graeupner, Jonathan; Hintermair, Ulrich; Huang, Daria L.; Thomsen, Julianne M.; Takase, Mike; Campos, Jesús; Hashmi, Sara M.; Elimelech, Menachem; Brudvig, Gary W.; Crabtree, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 19 |
| Pages of publication | 5384 |
| a | 8.5417 ± 0.0002 Å |
| b | 17.8892 ± 0.0003 Å |
| c | 27.2391 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4162.2 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0192 |
| Residual factor for significantly intense reflections | 0.0179 |
| Weighted residual factors for significantly intense reflections | 0.0401 |
| Weighted residual factors for all reflections included in the refinement | 0.0405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178705 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16. |
4081604.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081604.cif |
| 89768 | 2013-11-10 | cif/ Adding structures of 4081604, 4081605 via cif-deposit CGI script. |
4081604.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.