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Information card for entry 2230969
Preview
| Coordinates | 2230969.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-3,4,5,6-tetrafluorobenzoic acid |
|---|---|
| Formula | C7 H3 F4 N O2 |
| Calculated formula | C7 H3 F4 N O2 |
| SMILES | OC(=O)c1c(N)c(F)c(c(c1F)F)F |
| Title of publication | 2-Amino-3,4,5,6-tetrafluorobenzoic acid |
| Authors of publication | Liao, Xiao-Jian; Guo, Wei; Xu, Shi-Hai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1732 |
| a | 11.0367 ± 0.0011 Å |
| b | 11.3664 ± 0.0011 Å |
| c | 12.5702 ± 0.0012 Å |
| α | 80.378 ± 0.008° |
| β | 79.764 ± 0.008° |
| γ | 82.011 ± 0.008° |
| Cell volume | 1520.2 ± 0.3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2230969.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. |
2230969.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230969.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230969.cif |
| 23299 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230969 via cif-deposit CGI script. |
2230969.cif |
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Users of the data should acknowledge the original authors of the
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