Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110240
Preview
| Coordinates | 4110240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H39 Cl I O3 P2 Re |
|---|---|
| Calculated formula | C45 H42 Cl2 I O3 P2 Re |
| SMILES | [ReH](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=O)OCc1ccc(OC)cc1.ClCCl |
| Title of publication | Analysis of an Unprecedented Mechanism for the Catalytic Hydrosilylation of Carbonyl Compounds |
| Authors of publication | Kristine A. Nolin; Jennifer R. Krumper; Michael D. Pluth; Robert G. Bergman; F. Dean Toste |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14684 - 14696 |
| a | 10.957 ± 0.001 Å |
| b | 13.367 ± 0.001 Å |
| c | 16.473 ± 0.002 Å |
| α | 68.791 ± 0.002° |
| β | 78.608 ± 0.002° |
| γ | 69.184 ± 0.001° |
| Cell volume | 2095.8 ± 0.4 Å3 |
| Cell temperature | 273.2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for all reflections | 0.0337 |
| Weighted residual factors for all reflections included in the refinement | 0.0337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.313 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110240.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110240.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110240.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110240.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.