Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7030452
Preview
| Coordinates | 7030452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H46 I N O2 P2 Ru S |
|---|---|
| Calculated formula | C49 H46 I N O2 P2 Ru S |
| SMILES | [Ru]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=C(O1)C)=C1Sc2c(N1CC(C)C)cccc2 |
| Title of publication | Ruthenium(II) N,S-heterocyclic carbene complexes and transfer hydrogenation of ketones. |
| Authors of publication | Ding, Nini; Hor, T. S. Andy |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 42 |
| Pages of publication | 10179 - 10185 |
| a | 11.1382 ± 0.0005 Å |
| b | 12.3698 ± 0.0006 Å |
| c | 18.7464 ± 0.0008 Å |
| α | 74.524 ± 0.001° |
| β | 81.573 ± 0.001° |
| γ | 63.401 ± 0.001° |
| Cell volume | 2224.63 ± 0.18 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180010 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/04. |
7030452.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7030452.cif |
| 112325 | 2014-04-30 | cif/ Adding structures of 7030448, 7030449, 7030450, 7030451, 7030452, 7030453 via cif-deposit CGI script. |
7030452.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.