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Information card for entry 2230116
Preview
| Coordinates | 2230116.cif |
|---|---|
| Structure factors | 2230116.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,6-bis(trifluoromethyl)benzoic acid |
|---|---|
| Chemical name | 2,6-Bis(trifluoromethyl)benzoic acid |
| Formula | C9 H4 F6 O2 |
| Calculated formula | C9 H4 F6 O2 |
| SMILES | OC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F |
| Title of publication | A new polymorph of 2,6-bis(trifluoromethyl)benzoic acid |
| Authors of publication | Giffin, Nick A.; Hendsbee, Arthur D.; Masuda, Jason D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1054 |
| a | 10.312 ± 0.002 Å |
| b | 11.243 ± 0.002 Å |
| c | 21.283 ± 0.004 Å |
| α | 79.565 ± 0.003° |
| β | 88.961 ± 0.003° |
| γ | 85.125 ± 0.003° |
| Cell volume | 2417.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.852 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2230116.cif 2230116.hkl |
| 181223 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230116.cif 2230116.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230116.cif 2230116.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230116.cif 2230116.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230116.cif 2230116.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230116.cif 2230116.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230116.cif 2230116.hkl |
| 20186 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230116 via cif-deposit CGI script. |
2230116.cif |
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Users of the data should acknowledge the original authors of the
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