Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106160
Preview
| Coordinates | 4106160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bromo-(η^2^-ethylene)-(9,9-dimethyl-4,5-(diphenylphosphino)(diphenyl-o-phenylene-phosphino)-9-silaxanthene-P,P')-nitrosyl-rhenium(I) |
|---|---|
| Formula | C40 H35 Br N O2 P2 Re Si |
| Calculated formula | C40 H35 Br N O2 P2 Re Si |
| SMILES | [CH2]1=[CH2][Re]231(c1c(cccc1)[P]2(c1ccccc1)c1cccc2c1Oc1c(cccc1[Si]2(C)C)[P]3(c1ccccc1)c1ccccc1)(N=O)Br |
| Title of publication | Rhenium in Homogeneous Catalysis: [ReBrH(NO)(labile ligand)(large-bite-angle diphosphine)] Complexes as Highly Active Catalysts in Olefin Hydrogenations |
| Authors of publication | Balz Dudle; Kunjanpillai Rajesh; Olivier Blacque; Heinz Berke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8168 - 8178 |
| a | 18.0902 ± 0.0001 Å |
| b | 9.6663 ± 0.0001 Å |
| c | 20.1922 ± 0.0002 Å |
| α | 90° |
| β | 93.795 ± 0.001° |
| γ | 90° |
| Cell volume | 3523.17 ± 0.05 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178807 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61. |
4106160.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106160.cif |
| 52951 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106160 via cif-deposit CGI script. |
4106160.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.