Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229648
Preview
| Coordinates | 2229648.cif |
|---|---|
| Structure factors | 2229648.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-(Trifluoromethyl)benzoic acid |
|---|---|
| Chemical name | 2-(Trifluoromethyl)benzoic acid |
| Formula | C8 H5 F3 O2 |
| Calculated formula | C8 H5 F3 O2 |
| SMILES | FC(F)(F)c1c(C(=O)O)cccc1 |
| Title of publication | 2-(Trifluoromethyl)benzoic acid |
| Authors of publication | Betz, Richard; Gerber, Thomas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o907 |
| a | 4.8816 ± 0.0003 Å |
| b | 20.6948 ± 0.0014 Å |
| c | 7.9697 ± 0.0005 Å |
| α | 90° |
| β | 109.544 ± 0.004° |
| γ | 90° |
| Cell volume | 758.74 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229648.cif 2229648.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229648.cif 2229648.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229648.cif 2229648.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229648.cif 2229648.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. | 2229648.cif 2229648.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229648.cif 2229648.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229648.cif 2229648.hkl |
| 19108 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229648 via cif-deposit CGI script. |
2229648.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.