Information card for entry 2020786

Structure parameters

• 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 ų
• 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