Information card for entry 2244105

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidine-1,3-diium dinitrate
• Formula: C4 H9 N7 O6
• Calculated formula: C4 H9 N7 O6
• SMILES: O=N(=O)[O-].O=N(=O)[O-].[nH+]1c([nH+]c(N)cc1N)N
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate
• Authors of publication: Dilshad, Sumra; Çınar, Emine Berrin; Ali, Arif; Ahmed, Adeeba; Alam, Mohd Jane; Ahmad, Musheer; Ahmad, Aiman; Dege, Necmi; Saif, Eiad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 7.865 ± 0.0005 Å
• b: 9.9173 ± 0.0006 Å
• c: 12.2291 ± 0.0007 Å
• α: 90°
• β: 100.836 ± 0.002°
• γ: 90°
• Cell volume: 936.86 ± 0.1 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes