Information card for entry 2312956

Structure parameters

• Common name: 2,4,6-Triaminopyrimidin-1-ium 5-aminoisophthalate monohydrate
• Chemical name: 2,4,6-Triaminopyrimidin-1-ium 5-aminobenzene-1,3-dicarboxylate monohydrate
• Formula: C12 H16 N6 O5
• Calculated formula: C12 H16 N6 O5
• Title of publication: Crystal structures and supramolecular and Hirshfeld surface analysis of three novel 2,4,6-triaminopyrimidine salts.
• Authors of publication: Mohana, Marimuthu; Sangavi, Marimuthu; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 513 - 523
• a: 10.1965 ± 0.0007 Å
• b: 12.9814 ± 0.0009 Å
• c: 10.5609 ± 0.0008 Å
• α: 90°
• β: 97.41 ± 0.002°
• γ: 90°
• Cell volume: 1386.22 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes