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Information card for entry 1506304
Preview
| Coordinates | 1506304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 F6 N4 O8 Pd2 S2 |
|---|---|
| Calculated formula | C22 H18 F6 N4 O8 Pd2 S2 |
| SMILES | [Pd]12([n]3c(c4[n]2cccc4)cccc3)[OH][Pd]2([n]3c(c4[n]2cccc4)cccc3)([OH]1).S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Cationic palladium(II)-catalyzed addition of arylboronic acids to nitriles. One-step synthesis of benzofurans from phenoxyacetonitriles. |
| Authors of publication | Zhao, Baowei; Lu, Xiyan |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 26 |
| Pages of publication | 5987 - 5990 |
| a | 7.7003 ± 0.0009 Å |
| b | 12.9161 ± 0.0015 Å |
| c | 14.763 ± 0.0017 Å |
| α | 87.536 ± 0.002° |
| β | 84.658 ± 0.002° |
| γ | 74.544 ± 0.002° |
| Cell volume | 1408.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506304.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506304.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506304.cif |
| 48172 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506304 via cif-deposit CGI script. |
1506304.cif |
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