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Information card for entry 7151749
Preview
| Coordinates | 7151749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26.5 H16 Br3 F2 N S3 |
|---|---|
| Calculated formula | C26.5 H16 Br3 F2 N S3 |
| Title of publication | Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides. |
| Authors of publication | Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2294 - 2305 |
| a | 7.0016 ± 0.0012 Å |
| b | 10.9436 ± 0.0019 Å |
| c | 17.466 ± 0.003 Å |
| α | 92.675 ± 0.003° |
| β | 99.643 ± 0.003° |
| γ | 90.003 ± 0.003° |
| Cell volume | 1317.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151749.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151749.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151749.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151749.cif |
| 21253 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151748, 7151749, 7151750, 7151751, 7151752, 7151753, 7151754 via cif-deposit CGI script. |
7151749.cif |
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Users of the data should acknowledge the original authors of the
structural data.