Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069477
Preview
| Coordinates | 4069477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [SiPPh3]RuCl |
|---|---|
| Formula | C60 H48 Cl P3 Ru Si |
| Calculated formula | C60 H48 Cl P3 Ru Si |
| SMILES | [Ru]123(Cl)[Si](c4c([P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1[P]3(c1ccccc1)c1ccccc1)c1c([P]2(c2ccccc2)c2ccccc2)cccc1.c1ccccc1 |
| Title of publication | E-H Bond Activation Reactions (E = H, C, Si, Ge) at Ruthenium: Terminal Phosphides, Silylenes, and Germylenes |
| Authors of publication | Takaoka, Ayumi; Mendiratta, Arjun; Peters, Jonas C. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 13 |
| Pages of publication | 3744 |
| a | 9.999 ± 0.002 Å |
| b | 14.193 ± 0.003 Å |
| c | 17.379 ± 0.004 Å |
| α | 95.13 ± 0.03° |
| β | 92.57 ± 0.03° |
| γ | 103.18 ± 0.03° |
| Cell volume | 2386.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178583 (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 4/06/94. |
4069477.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 {}' |
4069477.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069477.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4069477.cif |
| 40301 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069471, 4069472, 4069473, 4069474, 4069475, 4069476, 4069477, 4069478, 4069479 via cif-deposit CGI script. |
4069477.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.