Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071596
Preview
| Coordinates | 4071596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H56 Cl3 N4 P2 Rh |
|---|---|
| Calculated formula | C29 H56 Cl3 N4 P2 Rh |
| SMILES | [Rh]1([P](c2[n]1c(cn2C)C(C)(C)C)(C(C)C)C(C)C)([P](c1nc(cn1C)C(C)(C)C)(C(C)C)C(C)C)Cl.C(Cl)Cl |
| Title of publication | Experimental and Computational Study of the Transformation of Terminal Alkynes to Vinylidene Ligands ontrans-(Chloro)bis(phosphine)Rh Fragments and Effects of Phosphine Substituents |
| Authors of publication | Grotjahn, Douglas B.; Zeng, Xi; Cooksy, Andrew L.; Kassel, W. Scott; DiPasquale, Antonio G.; Zakharov, Lev N.; Rheingold, Arnold L. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 14 |
| Pages of publication | 3626 |
| a | 14.1238 ± 0.0009 Å |
| b | 13.6555 ± 0.0009 Å |
| c | 18.8057 ± 0.0012 Å |
| α | 90° |
| β | 97.296 ± 0.001° |
| γ | 90° |
| Cell volume | 3597.6 ± 0.4 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178604 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/15. |
4071596.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071596.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071596.cif |
| 43936 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071596 via cif-deposit CGI script. |
4071596.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.