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Information card for entry 2236575
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| Coordinates | 2236575.cif |
|---|---|
| Structure factors | 2236575.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C8 H3 F4 N O3 |
|---|---|
| Calculated formula | C8 H3 F4 N O3 |
| SMILES | NC(=O)c1c(C(=O)O)c(F)c(c(c1F)F)F |
| Title of publication | 2-Carbamoyl-3,4,5,6-tetrafluorobenzoic acid |
| Authors of publication | Lu, Tao; Liao, Xiao-Jian; Liang, Yuan-Wei; Xu, Shi-Hai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2864 |
| a | 14.5872 ± 0.0006 Å |
| b | 6.9193 ± 0.0003 Å |
| c | 8.6129 ± 0.0004 Å |
| α | 90° |
| β | 100.086 ± 0.004° |
| γ | 90° |
| Cell volume | 855.89 ± 0.07 Å3 |
| Cell temperature | 268 K |
| Ambient diffraction temperature | 268 K |
| Number of distinct elements | 5 |
| 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2236575.cif 2236575.hkl |
| 181287 | 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 2/23/65. |
2236575.cif 2236575.hkl |
| 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. |
2236575.cif 2236575.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236575.cif 2236575.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. | 2236575.cif 2236575.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236575.cif 2236575.hkl |
| 70155 | 2012-12-21 | cif/ Adding structures of 2236575 via cif-deposit CGI script. |
2236575.cif |
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Users of the data should acknowledge the original authors of the
structural data.