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Information card for entry 2020786
Preview
| Coordinates | 2020786.cif |
|---|---|
| Structure factors | 2020786.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Lamotriginium salicylate |
|---|---|
| Chemical name | 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-hydroxybenzoate ethanol monosolvate |
| Formula | C18 H19 Cl2 N5 O4 |
| Calculated formula | C18 H19 Cl2 N5 O4 |
| SMILES | Clc1c(c2n[nH+]c(N)nc2N)cccc1Cl.O=C([O-])c1c(O)cccc1.OCC |
| Title of publication | Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate: the role of solvent molecules in the packing organization |
| Authors of publication | Freire, Eleonora; Echeverría, Gustavo A.; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 563 - 568 |
| a | 7.9389 ± 0.0004 Å |
| b | 12.2938 ± 0.0009 Å |
| c | 12.3282 ± 0.0008 Å |
| α | 61.781 ± 0.007° |
| β | 79.379 ± 0.005° |
| γ | 72.313 ± 0.005° |
| Cell volume | 1008.91 ± 0.13 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.089 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020786.cif 2020786.hkl |
| 199077 | 2017-07-25 | cif/ hkl/ Adding structures of 2020785, 2020786 via cif-deposit CGI script. |
2020786.cif 2020786.hkl |
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Users of the data should acknowledge the original authors of the
structural data.