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Information card for entry 4084842
Preview
| Coordinates | 4084842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H32 Br F3 N2 O3 Pd S |
|---|---|
| Calculated formula | C42 H32 Br F3 N2 O3 Pd S |
| SMILES | Brc1c[c]23[c]4([Pd]5672([n]2c(c8[n]7cccc8)cccc2)[c]3([c]5([c]46C)c2ccccc2)Cc2ccccc2)cc1/C=C/c1ccccc1.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Mono- and Dipalladated Derivatives of 2,5-Distyrylbenzene. Reactivity toward XyNC and Alkynes. Synthesis of Complexes with Indacenediide Ligands |
| Authors of publication | Fernández-Rodr\?íguez, Mar\?ía-José; Mart\?ínez-Viviente, Elo\?ísa; Vicente, José; Jones, Peter G. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 11 |
| Pages of publication | 2240 |
| a | 14.0869 ± 0.0003 Å |
| b | 14.8008 ± 0.0002 Å |
| c | 18.4244 ± 0.0003 Å |
| α | 90° |
| β | 108.439 ± 0.003° |
| γ | 90° |
| Cell volume | 3644.22 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178737 (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 4/08/48. |
4084842.cif |
| 140224 | 2015-07-05 | cif/ Updating files of 4084839, 4084840, 4084841, 4084842 Original log message: Adding full bibliography for 4084839--4084842.cif. |
4084842.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 {}' |
4084842.cif |
| 127757 | 2014-11-21 | cif/ Adding structures of 4084839, 4084840, 4084841, 4084842 via cif-deposit CGI script. |
4084842.cif |
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Users of the data should acknowledge the original authors of the
structural data.