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Information card for entry 2238733
Preview
| Coordinates | 2238733.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[4-(Trifluoromethyl)phenylsulfanyl]benzoic acid |
|---|---|
| Formula | C14 H9 F3 O2 S |
| Calculated formula | C14 H9 F3 O2 S |
| SMILES | OC(=O)c1ccccc1Sc1ccc(cc1)C(F)(F)F |
| Title of publication | 2-[4-(Trifluoromethyl)phenylsulfanyl]benzoic acid |
| Authors of publication | Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H.S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1704 |
| a | 7.3071 ± 0.0005 Å |
| b | 8.079 ± 0.0007 Å |
| c | 11.3878 ± 0.0011 Å |
| α | 82.678 ± 0.008° |
| β | 83.642 ± 0.007° |
| γ | 72.309 ± 0.007° |
| Cell volume | 633.41 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1449 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238733.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238733.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238733.cif |
| 91141 | 2013-12-09 | cif/ Adding structures of 2238733 via cif-deposit CGI script. |
2238733.cif |
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Users of the data should acknowledge the original authors of the
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