Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068773
Preview
| Coordinates | 4068773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H50 B Cl2 F4 I N2 P2 Pd |
|---|---|
| Calculated formula | C59 H50 B Cl2 F4 I N2 P2 Pd |
| Title of publication | Palladium(II) Pyrazolin-4-ylidenes: Substituent Effects on the Formation and Catalytic Activity of Pyrazole-Based Remote NHC Complexes |
| Authors of publication | Han, Yuan; Lee, Li Juan; Huynh, Han Vinh |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 9 |
| Pages of publication | 2778 |
| a | 18.9177 ± 0.0011 Å |
| b | 14.4464 ± 0.0009 Å |
| c | 21.7262 ± 0.0012 Å |
| α | 90° |
| β | 115.232 ± 0.001° |
| γ | 90° |
| Cell volume | 5371.1 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.0829 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178577 (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 4/06/87. |
4068773.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 {}' |
4068773.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068773.cif |
| 39967 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068772, 4068773, 4068774, 4068775, 4068776, 4068777, 4068778 via cif-deposit CGI script. |
4068773.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.