Information card for entry 7209178

Structure parameters

• Common name: Lamotrigine hemiadipate n-butyl acetate solvate
• Chemical name: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium - adipate - n-butyl acetate solvate (2:1:1)
• Formula: C30 H36 Cl4 N10 O6
• Calculated formula: C30 H36 Cl4 N10 O6
• Title of publication: Isostructurality in three-component crystals achieved by the combination of persistent hydrogen bonding motifs and solvent inclusion
• Authors of publication: Galcera, Judit; Friščić, Tomislav; Molins, Elies; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1332
• a: 12.6675 ± 0.0004 Å
• b: 12.9716 ± 0.0004 Å
• c: 13.7656 ± 0.0005 Å
• α: 107.358 ± 0.001°
• β: 114.619 ± 0.001°
• γ: 103.137 ± 0.001°
• Cell volume: 1794.36 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1445
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2564
• Weighted residual factors for all reflections included in the refinement: 0.2942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No