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Information card for entry 1504622
Preview
| Coordinates | 1504622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H50 F8 S2 |
|---|---|
| Calculated formula | C42 H50 F8 S2 |
| SMILES | s1c2c(c3c(sc4c(F)c(F)c(F)c(F)c34)c(c2c2c1c(F)c(F)c(F)c2F)CCCCCCCCCCCC)CCCCCCCCCCCC |
| Title of publication | Highly fluorinated benzobisbenzothiophenes. |
| Authors of publication | Wang, Yongfeng; Parkin, Sean R.; Gierschner, Johannes; Watson, Mark D. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 15 |
| Pages of publication | 3307 - 3310 |
| a | 4.6141 ± 0.0001 Å |
| b | 10.858 ± 0.0002 Å |
| c | 19.0229 ± 0.0004 Å |
| α | 95.796 ± 0.001° |
| β | 92.501 ± 0.001° |
| γ | 99.176 ± 0.001° |
| Cell volume | 934.31 ± 0.03 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1504622.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. |
1504622.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504622.cif |
| 42230 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504618, 1504619, 1504620, 1504621, 1504622, 1504623 via cif-deposit CGI script. |
1504622.cif |
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Users of the data should acknowledge the original authors of the
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