Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084043
Preview
| Coordinates | 4084043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 Cr O2 P S |
|---|---|
| Calculated formula | C9 H11 Cr O2 P S |
| SMILES | [Cr]12345([S]=P1(C)C)(C#[O])(C#[O])[cH]1[cH]5[cH]4[cH]3[cH]21 |
| Title of publication | An Organometallic Radical Route to Bis(phosphido)- and Hydrido−Phosphido-Bridged Metal−Metal-Bonded Complexes of Cyclopentadienylchromium via Desulfurization of Thiophosphinito Ligands |
| Authors of publication | Goh, Lai Yoong; Weng, Zhiqiang; Leong, Weng Kee; Vittal, Jagadese J.; Haiduc, Ionel |
| Journal of publication | Organometallics |
| Year of publication | 2002 |
| Journal volume | 21 |
| Journal issue | 24 |
| Pages of publication | 5287 |
| a | 13.7295 ± 0.0001 Å |
| b | 9.1306 ± 0.0002 Å |
| c | 9.3149 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1167.7 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178729 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40. |
4084043.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 {}' |
4084043.cif |
| 120645 | 2014-07-22 | cif/ Adding structures of 4084043, 4084044, 4084045, 4084046, 4084047, 4084048 via cif-deposit CGI script. |
4084043.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.