Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065057
Preview
| Coordinates | 4065057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 F6 P2 Ru |
|---|---|
| Calculated formula | C22 H22 F6 P2 Ru |
| SMILES | [Ru]12345678([c]9([P+](C)(C)c%10ccccc%10)[cH]1[cH]2[c]13[c]49cccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis, Structures, and Properties of the Phosphonium-1-indenylide (PHIN) Ligands 1-C9H6PPh3, 1-C9H6PMePh2, and 1-C9H6PMe2Ph and of the Corresponding Ruthenium(II) Complexes [Ru(η5-C5H5)(η5-PHIN)]PF6 |
| Authors of publication | Fowler, Kevin G.; Littlefield, Shalyn L.; Baird, Michael C.; Budzelaar, Peter H. M. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 22 |
| Pages of publication | 6098 |
| a | 10.8257 ± 0.0001 Å |
| b | 13.0647 ± 0.0002 Å |
| c | 15.7426 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2226.55 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178503 (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 4/06/50. |
4065057.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065057.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065057.cif |
| 33145 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065053, 4065054, 4065055, 4065056, 4065057 via cif-deposit CGI script. |
4065057.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.