Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064134
Preview
| Coordinates | 4064134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H32 F3 N2 O3 Rh S |
|---|---|
| Calculated formula | C29 H32 F3 N2 O3 Rh S |
| SMILES | c12ccccc1C1CCC(c3ccccc3)[N]=1[Rh]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Reaction of Chiral Secondary Amines with [(η5-C5Me5)MCl2]2(M = Rh(III), Ir(III)): Cyclometalation with or without Dehydrogenation |
| Authors of publication | Barloy, Laurent; Issenhuth, Jean-Thomas; Weaver, Marisa G.; Pannetier, Nicolas; Sirlin, Claude; Pfeffer, Michel |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1168 |
| a | 9.5418 ± 0.0003 Å |
| b | 11.9381 ± 0.0002 Å |
| c | 12.8317 ± 0.0004 Å |
| α | 87.645 ± 0.002° |
| β | 89.994 ± 0.001° |
| γ | 77.418 ± 0.002° |
| Cell volume | 1425.31 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178535 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/41. |
4064134.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064134.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064134.cif |
| 32797 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064133, 4064134, 4064135 via cif-deposit CGI script. |
4064134.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.