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Information card for entry 2232486
Preview
| Coordinates | 2232486.cif |
|---|---|
| Structure factors | 2232486.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid |
|---|---|
| Formula | C14 H8 Cl F3 O3 |
| Calculated formula | C14 H8 Cl F3 O3 |
| SMILES | Clc1c(Oc2cccc(c2)C(=O)O)ccc(c1)C(F)(F)F |
| Title of publication | 3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid |
| Authors of publication | Liu, Yan-Ju; Liu, Jie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3049 |
| a | 7.339 ± 0.0015 Å |
| b | 7.688 ± 0.0015 Å |
| c | 24.113 ± 0.005 Å |
| α | 90.54 ± 0.03° |
| β | 92.18 ± 0.03° |
| γ | 94.23 ± 0.03° |
| Cell volume | 1355.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1763 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
2232486.cif 2232486.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232486.cif 2232486.hkl |
| 181246 | 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 2/23/24. |
2232486.cif 2232486.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232486.cif 2232486.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232486.cif 2232486.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. | 2232486.cif 2232486.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232486.cif 2232486.hkl |
| 31152 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232486 via cif-deposit CGI script. |
2232486.cif |
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Users of the data should acknowledge the original authors of the
structural data.