Information card for entry 2017276

Structure parameters

• Common name: Lamotriginium chloride
• Chemical name: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium chloride
• Formula: C9 H8 Cl3 N5
• Calculated formula: C9 H8 Cl3 N5
• SMILES: c1(c(c(ccc1)Cl)Cl)c1c(nc([nH+]n1)N)N.[Cl-]
• Title of publication: Lamotrigine, an antiepileptic drug, and its chloride and nitrate salts
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o460 - o464
• a: 16.664 ± 0.005 Å
• b: 5.5139 ± 0.0017 Å
• c: 13.392 ± 0.004 Å
• α: 90°
• β: 102.588 ± 0.005°
• γ: 90°
• Cell volume: 1200.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes