Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070659
Preview
| Coordinates | 4070659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H40 F3 N2 O3 P Ru S |
|---|---|
| Calculated formula | C36 H40 F3 N2 O3 P Ru S |
| SMILES | [Ru]12345([P](C6=C([N]1(C)C)Cc1c6cccc1)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Neutral, Cationic, and Zwitterionic Ruthenium(II) Atom Transfer Radical Addition Catalysts Supported by P,N-Substituted Indene or Indenide Ligands |
| Authors of publication | Lundgren, Rylan J.; Rankin, Matthew A.; McDonald, Robert; Stradiotto, Mark |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 2 |
| Pages of publication | 254 |
| a | 18.3091 ± 0.0012 Å |
| b | 19.9442 ± 0.0013 Å |
| c | 19.2586 ± 0.0012 Å |
| α | 90° |
| β | 91.1091 ± 0.0009° |
| γ | 90° |
| Cell volume | 7031.2 ± 0.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178595 (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 4/07/06. |
4070659.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070659.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070659.cif |
| 42627 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070659 via cif-deposit CGI script. |
4070659.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.