Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082922
Preview
| Coordinates | 4082922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 Br2 N4 O3 Pd S |
|---|---|
| Calculated formula | C22 H30 Br2 N4 O3 Pd S |
| SMILES | [Pd](Br)(Br)([N]#CC)=C1N(c2ccccc2N1CCS(=O)(=O)[O-])Cc1ccccc1.[N+](C)(C)(C)C |
| Title of publication | Template-Directed Synthesis of Palladium(II) Sulfonate-NHC Complexes and Catalytic Studies in Aqueous Mizoroki‒Heck Reactions |
| Authors of publication | Yuan, Dan; Teng, Qiaoqiao; Huynh, Han Vinh |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 7 |
| Pages of publication | 1794 |
| a | 8.321 ± 0.004 Å |
| b | 20.941 ± 0.009 Å |
| c | 30.868 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5379 ± 4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178718 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082922.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 {}' |
4082922.cif |
| 109887 | 2014-04-17 | cif/ Updating files of 4082922 Original log message: Adding full bibliography for 4082922.cif. |
4082922.cif |
| 109780 | 2014-04-17 | cif/ (saulius@koala.ibt.lt) Restoring in bulk the COD CIFs that had their bibliographies update recently: svn merge -r109779:109651 . The problem was that: a) the COD deposition pipeline incorrectly folded some text fields; b) it removed last page number from some CIFs that had it before. An attempt to updated bibliographies will be repeated with corrected scripts. |
4082922.cif |
| 109758 | 2014-04-17 | cif/ Updating files of 4082922 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-28993/cifs/4082922.cif. |
4082922.cif |
| 108699 | 2014-04-02 | cif/ Adding structures of 4082921, 4082922, 4082923 via cif-deposit CGI script. |
4082922.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.