Information card for entry 2312649

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 3-(indol-3-yl)propionate–3-(indol-3-yl)propionic acid (1/1)
• Formula: C26 H29 N7 O4
• Calculated formula: C26 H29 N7 O4
• Title of publication: Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.
• Authors of publication: Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 11
• Pages of publication: 734 - 741
• a: 5.6392 ± 0.0003 Å
• b: 13.4963 ± 0.0007 Å
• c: 31.968 ± 0.002 Å
• α: 90°
• β: 92.79 ± 0.006°
• γ: 90°
• Cell volume: 2430.1 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes