Information card for entry 4513699

Structure parameters

• Common name: lamotriginium-salicylate acetonitrile solvate
• Chemical name: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-salicylate-acetonitrile solvate
• Formula: C18 H16 Cl2 N6 O3
• Calculated formula: C18 H16 Cl2 N6 O3
• SMILES: Clc1c(c2n[nH+]c(nc2N)N)cccc1Cl.O=C([O-])c1c(O)cccc1.C(#N)C
• Title of publication: Ionic, Neutral, and Hybrid Acid‒Base Crystalline Adducts of Lamotrigine with Improved Pharmaceutical Performance
• Authors of publication: Thipparaboina, Rajesh; Kumar, Dinesh; Mittapalli, Sudhir; Balasubramanian, Sridhar; Nangia, Ashwini; Shastri, Nalini R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5816
• a: 8.8408 ± 0.0005 Å
• b: 10.9916 ± 0.0006 Å
• c: 12.1332 ± 0.0005 Å
• α: 111.359 ± 0.004°
• β: 111.196 ± 0.005°
• γ: 93.988 ± 0.005°
• Cell volume: 995.9 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No