Information card for entry 2017275

Structure parameters

• Common name: Lamotrigine
• Chemical name: 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
• Formula: C9 H7 Cl2 N5
• Calculated formula: C9 H7 Cl2 N5
• SMILES: c1(c(c(ccc1)Cl)Cl)c1c(nc(nn1)N)N
• 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: 19.136 ± 0.003 Å
• b: 8.6409 ± 0.0012 Å
• c: 13.5549 ± 0.0018 Å
• α: 90°
• β: 109.172 ± 0.002°
• γ: 90°
• Cell volume: 2117 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes