Information card for entry 2019749

Structure parameters

• Chemical name: 2,6-Diamino-4-dimethylamino-1,3,5-triazin-1-ium 5-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-olate‒<i>N</i>,<i>N</i>-dimethylacetamide (1/1)
• Formula: C16 H25 N9 O3
• Calculated formula: C16 H25 N9 O3
• Title of publication: 3-Cyano-6-hydroxy-4-methyl-2-pyridone: two new pseudopolymorphs and two cocrystals with products of anin situnucleophilic aromatic substitution
• Authors of publication: Gerhardt, Valeska; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 7.659 ± 0.0006 Å
• b: 10.2703 ± 0.0008 Å
• c: 13.9231 ± 0.0011 Å
• α: 105.134 ± 0.006°
• β: 104.921 ± 0.006°
• γ: 98.267 ± 0.006°
• Cell volume: 995.08 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes