Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085066
Preview
| Coordinates | 4085066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H39 Fe N3 O4 |
|---|---|
| Calculated formula | C41 H39 Fe N3 O4 |
| SMILES | [Fe]12([N]3[C@H](c4ccccc4)COC=3c3ccccc3N1c1ccccc1C1OC[C@H]([N]2=1)c1ccccc1)c1ccccc1C.O1CCOCC1 |
| Title of publication | Iron Pincer Complexes as Catalysts and Intermediates in Alkyl‒Aryl Kumada Coupling Reactions |
| Authors of publication | Bauer, Gerald; Wodrich, Matthew D.; Scopelliti, Rosario; Hu, Xile |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 289 |
| a | 10.295 ± 0.003 Å |
| b | 18.192 ± 0.004 Å |
| c | 20.799 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3895.4 ± 1.7 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.1084 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1602 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178739 (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 4/08/50. |
4085066.cif |
| 130795 | 2015-02-04 | cif/ Updating files of 4085064, 4085065, 4085066 Original log message: Adding full bibliography for 4085064--4085066.cif. |
4085066.cif |
| 128977 | 2014-12-21 | cif/ Adding structures of 4085064, 4085065, 4085066 via cif-deposit CGI script. |
4085066.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.