Information card for entry 2312955

Structure parameters

• Common name: 2,4,6-Triaminopyrimidin-1-ium anthranilate monohydrate
• Chemical name: 2,4,6-Triaminopyrimidin-1-ium 2-aminobenzoate monohydrate
• Formula: C11 H16 N6 O3
• Calculated formula: C11 H16 N6 O3
• 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: 6.7368 ± 0.0004 Å
• b: 10.9816 ± 0.0006 Å
• c: 17.3105 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.65 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes