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Information card for entry 4084233
Preview
| Coordinates | 4084233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H30 Br2 N4 O2 Pd |
|---|---|
| Calculated formula | C19 H30 Br2 N4 O2 Pd |
| SMILES | [Pd](Br)(Br)([NH]1CCOCC1)=C1N(N(c2c1cccc2)C)CCCN1CCOCC1 |
| Title of publication | Amine-Functionalized Indazolin-3-ylidene Complexes of Palladium(II) by Postmodification of a Single Precursor |
| Authors of publication | Bernhammer, Jan C.; Singh, Harvenjit; Huynh, Han Vinh |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 16 |
| Pages of publication | 4295 |
| a | 10.5073 ± 0.0012 Å |
| b | 12.8755 ± 0.0014 Å |
| c | 17.273 ± 0.002 Å |
| α | 90° |
| β | 107.541 ± 0.002° |
| γ | 90° |
| Cell volume | 2228.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0253 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0545 |
| Weighted residual factors for all reflections included in the refinement | 0.0556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178731 (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 4/08/42. |
4084233.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 {}' |
4084233.cif |
| 123104 | 2014-09-06 | cif/ Updating files of 4084233, 4084234, 4084235 Original log message: Adding full bibliography for 4084233--4084235.cif. |
4084233.cif |
| 122160 | 2014-08-18 | cif/ Adding structures of 4084233, 4084234, 4084235 via cif-deposit CGI script. |
4084233.cif |
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Users of the data should acknowledge the original authors of the
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