Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7052802
Preview
| Coordinates | 7052802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H53 Fe P3 |
|---|---|
| Calculated formula | C56 H53 Fe P3 |
| SMILES | [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccc(cc1)P(c1ccccc1)c1ccccc1 |
| Title of publication | Stille-type aryl‒aryl cross-coupling catalysis using triarylphosphine ligands with electron-rich Fe(ii)-alkynyl substituents |
| Authors of publication | Grelaud, Guillaume; Tohmé, Ayham; Argouarch, Gilles; Roisnel, Thierry; Paul, Frédéric |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 12 |
| Pages of publication | 2740 |
| a | 10.9096 ± 0.0006 Å |
| b | 11.1052 ± 0.0005 Å |
| c | 20.2561 ± 0.001 Å |
| α | 102.897 ± 0.003° |
| β | 94.369 ± 0.003° |
| γ | 107.657 ± 0.002° |
| Cell volume | 2252 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1037 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180082 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052802.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052802.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052802.cif |
| 31365 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052802, 7052803 via cif-deposit CGI script. |
7052802.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.