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Information card for entry 4067718
Preview
| Coordinates | 4067718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H36 Br2 N4 Pd S2 |
|---|---|
| Calculated formula | C28 H36 Br2 N4 Pd S2 |
| SMILES | C1(N(C=CN1Cc1ccccc1SC(C)C)C)=[Pd](Br)(=C1N(C=CN1Cc1ccccc1SC(C)C)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 | 8.8744 ± 0.0005 Å |
| b | 18.5864 ± 0.001 Å |
| c | 9.4114 ± 0.0005 Å |
| α | 90° |
| β | 93.744 ± 0.001° |
| γ | 90° |
| Cell volume | 1549.03 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4067718.cif |
| 178568 | 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. |
4067718.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 {}' |
4067718.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067718.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067718.cif |
| 34277 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067717, 4067718, 4067719, 4067720, 4067721, 4067722 via cif-deposit CGI script. |
4067718.cif |
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Users of the data should acknowledge the original authors of the
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