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Information card for entry 4026013
Preview
| Coordinates | 4026013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H9 F5 O2 |
|---|---|
| Calculated formula | C14 H9 F5 O2 |
| SMILES | c1(c(c(c(c(c1c1c(cc(cc1)OC)OC)F)F)F)F)F |
| Title of publication | Pd/PR3-Catalyzed Cross-Coupling of Aromatic Carboxylic Acids with Electron-Deficient Polyfluoroarenes via Combination of Decarboxylation with sp2 C-H Cleavage |
| Authors of publication | Huaiqing Zhao; Ye Wei; Jing Xu; Jian Kan; Weiping Su; Maochun Hong |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 882 - 893 |
| a | 8.205 ± 0.004 Å |
| b | 7.938 ± 0.004 Å |
| c | 19.842 ± 0.009 Å |
| α | 90° |
| β | 92.846 ± 0.006° |
| γ | 90° |
| Cell volume | 1290.7 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1074 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1368 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026013.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026013.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026013.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026013.cif |
| 37422 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026013 via cif-deposit CGI script. |
4026013.cif |
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Users of the data should acknowledge the original authors of the
structural data.