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Information card for entry 4067719
Preview
| Coordinates | 4067719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H32 Br2 N4 Pd S2 |
|---|---|
| Calculated formula | C32 H32 Br2 N4 Pd S2 |
| SMILES | C1(N(c2ccccc2N1Cc1ccccc1SC)C)=[Pd](Br)(=C1N(c2ccccc2N1Cc1ccccc1SC)C)Br |
| Title of publication | Syntheses, Structures, and Catalytic Activities of Hemilabile Thioether-Functionalized NHC Complexes |
| Authors of publication | Huynh, Han Vinh; Yeo, Chun Hui; Chew, Ying Xia |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 6 |
| Pages of publication | 1479 |
| a | 15.221 ± 0.0009 Å |
| b | 12.7785 ± 0.0008 Å |
| c | 17.3098 ± 0.0011 Å |
| α | 90° |
| β | 109.851 ± 0.001° |
| γ | 90° |
| Cell volume | 3166.7 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178568 (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 4/06/77. |
4067719.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 {}' |
4067719.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067719.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067719.cif |
| 34277 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067717, 4067718, 4067719, 4067720, 4067721, 4067722 via cif-deposit CGI script. |
4067719.cif |
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Users of the data should acknowledge the original authors of the
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