Information card for entry 2242599

Structure parameters

• Common name: Lamotriginium 3,5-dinitro-2-hydroxybenzoate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Chemical name: 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 3,5-dinitro-2-hydroxybenzoate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C19 H18 Cl2 N8 O8
• Calculated formula: C19 H18 Cl2 N8 O8
• SMILES: c1(c(c(ccc1)Cl)Cl)c1c(nc([nH+]n1)N)N.C(=O)(c1c(c(cc(c1)N(=O)=O)N(=O)=O)O)[O-].C(=O)N(C)C
• Title of publication: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• a: 10.0227 ± 0.0005 Å
• b: 10.5507 ± 0.0005 Å
• c: 12.5359 ± 0.0006 Å
• α: 81.858 ± 0.001°
• β: 71.888 ± 0.001°
• γ: 70.009 ± 0.001°
• Cell volume: 1183.1 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 3.41
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No