Information card for entry 2312957

Structure parameters

• Common name: Bis(2,4,6-triaminopyrimidin-1-ium) 4-aminophthalate trihydrate
• Chemical name: Bis(2,4,6-triaminopyrimidin-1-ium) 4-aminobenzene-1,2-dicarboxylate trihydrate
• Formula: C16 H27 N11 O7
• Calculated formula: C16 H27 N11 O7
• 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: 8.0784 ± 0.0003 Å
• b: 26.3435 ± 0.001 Å
• c: 10.9863 ± 0.0004 Å
• α: 90°
• β: 111.025 ± 0.001°
• γ: 90°
• Cell volume: 2182.37 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes