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Information card for entry 4079253
Preview
| Coordinates | 4079253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 Br2 N4 Pd S |
|---|---|
| Calculated formula | C21 H20 Br2 N4 Pd S |
| SMILES | [Pd]1(Br)(Br)[S]=c2n(ccn2Cc2ccccc2)CN2C=1N(Cc1ccccc1)C=C2 |
| Title of publication | Silver and Palladium Complexes Containing Ditopic N-Heterocyclic Carbene‒Thione Ligands |
| Authors of publication | Slivarichova, Miriam; Reading, Eamonn; Haddow, Mairi F.; Othman, Hafiizah; Owen, Gareth R. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 18 |
| Pages of publication | 6595 |
| a | 8.6869 ± 0.0004 Å |
| b | 25.5179 ± 0.0013 Å |
| c | 10.3296 ± 0.0005 Å |
| α | 90° |
| β | 96.97 ± 0.002° |
| γ | 90° |
| Cell volume | 2272.86 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178681 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/92. |
4079253.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079253.cif |
| 72373 | 2013-01-21 | cif/ Adding structures of 4079248, 4079249, 4079250, 4079251, 4079252, 4079253, 4079254, 4079255 via cif-deposit CGI script. |
4079253.cif |
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Users of the data should acknowledge the original authors of the
structural data.