Information card for entry 2020637

Structure parameters

• Chemical name: 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate
• Formula: C23 H19 Cl2 N5 O5 S2
• Calculated formula: C23 H19 Cl2 N5 O5 S2
• Title of publication: Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms
• Authors of publication: Freire, Eleonora; Polla, Griselda; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 910 - 916
• a: 8.0598 ± 0.0007 Å
• b: 12.3474 ± 0.0013 Å
• c: 13.4484 ± 0.001 Å
• α: 100.996 ± 0.007°
• β: 98.101 ± 0.007°
• γ: 103.659 ± 0.008°
• Cell volume: 1252.1 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes