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Information card for entry 4081367
Preview
| Coordinates | 4081367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H32 F3 N3 O6 Pd S |
|---|---|
| Calculated formula | C25 H32 F3 N3 O6 Pd S |
| SMILES | [Pd]12(C(=C(c3c(cccc3)C(NC)=[O]2)c2ccccc2)C(=O)OC)[N](C)(C)CC[N]1(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Reactivity of Ortho-Palladated Benzamides toward CO, Isocyanides, and Alkynes. Synthesis of Functionalized Isoindolin-1-ones and 4,5-Disubstituted Benzo[c]azepine-1,3-diones |
| Authors of publication | Frutos-Pedre Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 16 |
| Pages of publication | 4664 |
| a | 17.8564 ± 0.0004 Å |
| b | 16.0031 ± 0.0004 Å |
| c | 19.9027 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5687.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0437 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0586 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178702 (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 4/08/13. |
4081367.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 {}' |
4081367.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081367.cif |
| 89215 | 2013-10-09 | cif/ Adding structures of 4081364, 4081365, 4081366, 4081367, 4081368, 4081369, 4081370, 4081371 via cif-deposit CGI script. |
4081367.cif |
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Users of the data should acknowledge the original authors of the
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