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Information card for entry 4111803
Preview
| Coordinates | 4111803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H28 P Re S3 |
|---|---|
| Calculated formula | C28 H28 P Re S3 |
| SMILES | [Re]1(CCC(C)S1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Sc1ccccc1)=S |
| Title of publication | Studies of C-S Bond Cleavage Reactions of Re(V) Dithiolates: Synthesis, Reactivity, and Mechanism |
| Authors of publication | Ming Li; Arkady Ellern; James H. Espenson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 10436 - 10447 |
| a | 8.2037 ± 0.0014 Å |
| b | 19.187 ± 0.003 Å |
| c | 17.022 ± 0.003 Å |
| α | 90° |
| β | 95.461 ± 0.003° |
| γ | 90° |
| Cell volume | 2667.2 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178889 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18. |
4111803.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 {}' |
4111803.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111803.cif |
| 63415 | 2012-08-01 | cif/ Adding structures of 4111803 via cif-deposit CGI script. |
4111803.cif |
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Users of the data should acknowledge the original authors of the
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