Information card for entry 2210672

Structure parameters

• Common name: Lamotrigine dimethylformamide sesquisolvate
• Chemical name: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine dimethylformamide sesquisolvate
• Formula: C13.5 H17.5 Cl2 N6.5 O1.5
• Calculated formula: C13.5 H17.5 Cl2 N6.5 O1.5
• SMILES: Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl.O=CN(C)C.O=CN(C)C
• Title of publication: Lamotrigine dimethylformamide sesquisolvate
• Authors of publication: Balasubramanian Sridhar; Krishnan Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4752 - o4754
• a: 10.4444 ± 0.0013 Å
• b: 10.9943 ± 0.0013 Å
• c: 16.976 ± 0.002 Å
• α: 83.637 ± 0.002°
• β: 74.85 ± 0.002°
• γ: 70.582 ± 0.002°
• Cell volume: 1773.9 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes