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Information card for entry 4064053
Preview
| Coordinates | 4064053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H49 F3 N3 O4 P Pd S |
|---|---|
| Calculated formula | C46 H49 F3 N3 O4 P Pd S |
| SMILES | [Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1)CC(=O)NC.S(=O)(=O)(C(F)(F)F)[O-] |
| Title of publication | Synthesis and Reactivity of Ortho-Palladated Phenylacetamides. Intramolecular C−N vs C−O Reductive Coupling after CO or XyNC Insertion into the Pd−C Bond. Synthesis of Isoquinoline- and Isocoumarin-Based Heterocycles |
| Authors of publication | Vicente, José; González-Herrero, Pablo; Frutos-Pedreño, Roberto; Chicote, María-Teresa; Jones, Peter G.; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1079 |
| a | 12.2756 ± 0.0005 Å |
| b | 13.6966 ± 0.0005 Å |
| c | 14.0469 ± 0.0005 Å |
| α | 70.198 ± 0.004° |
| β | 82.776 ± 0.004° |
| γ | 76.276 ± 0.004° |
| Cell volume | 2156 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178502 (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 4/06/40. |
4064053.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 {}' |
4064053.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064053.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064053.cif |
| 32770 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064051, 4064052, 4064053, 4064054, 4064055, 4064056, 4064057, 4064058, 4064059, 4064060, 4064061, 4064062, 4064063 via cif-deposit CGI script. |
4064053.cif |
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Users of the data should acknowledge the original authors of the
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