Information card for entry 2312681

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 3-nitrobenzoate
• Formula: C11 H12 N6 O4
• Calculated formula: C11 H12 N6 O4
• Title of publication: Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
• Authors of publication: Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 2
• Pages of publication: 61 - 67
• a: 21.581 ± 0.003 Å
• b: 10.3368 ± 0.0016 Å
• c: 13.853 ± 0.002 Å
• α: 90°
• β: 113.155 ± 0.005°
• γ: 90°
• Cell volume: 2841.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes