Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071181
Preview
| Coordinates | 4071181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H36 B Cl3 F4 N6 Ru2 |
|---|---|
| Calculated formula | C26 H36 B Cl3 F4 N6 Ru2 |
| SMILES | [Ru]123456(Cl)([Cl][Ru]789%10%11(Cl)(=C%12N(N%13C=6N(N=C%13)C)C=NN%12C)[c]6([cH]7[cH]8[c]9([cH]%10[cH]%116)C(C)C)C)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.[B](F)(F)(F)[F-] |
| Title of publication | A Weak Donor, Planar Chelating Bitriazole N-Heterocyclic Carbene Ligand for Ruthenium(II), Palladium(II), and Rhodium |
| Authors of publication | Poyatos, Macarena; McNamara, William; Incarvito, Chris; Clot, Eric; Peris, Eduardo; Crabtree, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 9 |
| Pages of publication | 2128 |
| a | 23.418 ± 0.005 Å |
| b | 15.392 ± 0.003 Å |
| c | 18.792 ± 0.004 Å |
| α | 90° |
| β | 111.23 ± 0.03° |
| γ | 90° |
| Cell volume | 6314 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178600 (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 4/07/11. |
4071181.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071181.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071181.cif |
| 43093 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071181 via cif-deposit CGI script. |
4071181.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.