Information card for entry 2020638

Structure parameters

• Chemical name: 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate
• Formula: C23 H17 Cl2 N5 O4 S2
• Calculated formula: C23 H17 Cl2 N5 O4 S2
• SMILES: S(c1ccccc1C(=O)O)Sc1ccccc1C(=O)[O-].Clc1c(c2n[nH+]c(N)nc2N)cccc1Cl
• 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: 8.5368 ± 0.0004 Å
• b: 12.31 ± 0.0008 Å
• c: 12.9348 ± 0.0008 Å
• α: 64.689 ± 0.006°
• β: 86.474 ± 0.005°
• γ: 77.23 ± 0.005°
• Cell volume: 1197.57 ± 0.14 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: 0.068
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes