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Information card for entry 1516731
Preview
| Coordinates | 1516731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H15 Cr O5 P |
|---|---|
| Calculated formula | C23 H15 Cr O5 P |
| SMILES | [Cr]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal. |
| Authors of publication | Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 31 |
| Pages of publication | 9736 - 9742 |
| a | 11.247 ± 0.002 Å |
| b | 15.014 ± 0.002 Å |
| c | 25.636 ± 0.005 Å |
| α | 90° |
| β | 102.346 ± 0.008° |
| γ | 90° |
| Cell volume | 4228.8 ± 1.3 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.46 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516731.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 {}' |
1516731.cif |
| 118738 | 2014-06-30 | cif/ Adding structures of 1516731, 1516732, 1516733 via cif-deposit CGI script. |
1516731.cif |
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Users of the data should acknowledge the original authors of the
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