Information card for entry 2312313

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 3,5-dinitrobenzoate dihydrate
• Formula: C11 H15 N7 O8
• Calculated formula: C11 H15 N7 O8
• SMILES: [O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O.[nH+]1c(nc(N)cc1N)N.O
• Title of publication: Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts.
• Authors of publication: Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 6.977 ± 0.0002 Å
• b: 10.5805 ± 0.0003 Å
• c: 11.217 ± 0.0002 Å
• α: 83.491 ± 0.002°
• β: 87.651 ± 0.002°
• γ: 80.623 ± 0.002°
• Cell volume: 811.5 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes