Information card for entry 2016968

Structure parameters

• Common name: 2-amino-4,6-dimethoxypyrimidinium picrate
• Chemical name: 2-amino-4,6-dimethoxypyrimidinium 2,4,6-trinitrophenolate
• Formula: C12 H12 N6 O9
• Calculated formula: C12 H12 N6 O9
• SMILES: O(c1nc([nH+]c(OC)c1)N)C.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium picrate and pyrimethaminium picrate dimethyl sulfoxide solvate
• Authors of publication: Thanigaimani, Kaliyaperumal; Subashini, Annamalai; Muthiah, Packianathan Thomas; Lynch, Daniel E.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o42 - o45
• a: 8.8796 ± 0.0002 Å
• b: 13.2847 ± 0.0003 Å
• c: 14.1395 ± 0.0003 Å
• α: 99.82 ± 0.001°
• β: 100.701 ± 0.001°
• γ: 105.095 ± 0.001°
• Cell volume: 1539.68 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0672
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes