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Information card for entry 4068777
Preview
| Coordinates | 4068777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H23 I2 N3 Pd |
|---|---|
| Calculated formula | C27 H23 I2 N3 Pd |
| SMILES | [Pd](I)(I)([n]1ccccc1)c1c(n([n+](c1c1ccccc1)c1ccccc1)C)c1ccccc1 |
| 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 | 9.5081 ± 0.0005 Å |
| b | 13.5672 ± 0.0007 Å |
| c | 20.1031 ± 0.0011 Å |
| α | 90° |
| β | 93.298 ± 0.001° |
| γ | 90° |
| Cell volume | 2589 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4068777.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 {}' |
4068777.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068777.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. |
4068777.cif |
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Users of the data should acknowledge the original authors of the
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