Information card for entry 2312651

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 5-bromothiophene-2-carboxylate
• Formula: C9 H10 Br N5 O2 S
• Calculated formula: C9 H10 Br N5 O2 S
• 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: 11
• a: 8.4348 ± 0.0005 Å
• b: 10.5501 ± 0.0007 Å
• c: 14.0931 ± 0.0009 Å
• α: 77.558 ± 0.005°
• β: 86.82 ± 0.005°
• γ: 78.896 ± 0.005°
• Cell volume: 1201.61 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes