Information card for entry 2020785

Structure parameters

• Common name: Lamotriginium crotonate
• Chemical name: 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium but-2-enoate
• Formula: C13 H13 Cl2 N5 O2
• Calculated formula: C13 H13 Cl2 N5 O2
• Title of publication: Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate: the role of solvent molecules in the packing organization
• Authors of publication: Freire, Eleonora; Echeverría, Gustavo A.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 563 - 568
• a: 19.513 ± 0.003 Å
• b: 19.513 ± 0.003 Å
• c: 17.613 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6706 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes