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Information card for entry 2019240
Preview
| Coordinates | 2019240.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Carbamazepine–trifluoroacetic acid (1/1) |
|---|---|
| Chemical name | Dibenzo[<i>b</i>,<i>f</i>]azepine-5-carboxamide–trifluoroacetic acid (1/1) |
| Formula | C17 H13 F3 N2 O3 |
| Calculated formula | C17 H13 F3 N2 O3 |
| SMILES | OC(=O)C(F)(F)F.NC(=O)N1c2ccccc2C=Cc2c1cccc2 |
| Title of publication | Methanesulfonic acid salt forms of carbamazepine and 10,11-dihydrocarbamazepine |
| Authors of publication | Eberlin, Alex R.; Eddleston, Mark D.; Frampton, Christopher S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1260 - 1266 |
| a | 14.997 ± 0.0003 Å |
| b | 5.3712 ± 0.0001 Å |
| c | 20.4441 ± 0.0004 Å |
| α | 90° |
| β | 101.529 ± 0.002° |
| γ | 90° |
| Cell volume | 1613.58 ± 0.06 Å3 |
| Cell temperature | 270 ± 1 K |
| Ambient diffraction temperature | 270 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019240.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019240.cif |
| 91167 | 2013-12-09 | cif/ Adding structures of 2019237, 2019238, 2019239, 2019240 via cif-deposit CGI script. |
2019240.cif |
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Users of the data should acknowledge the original authors of the
structural data.