Information card for entry 4500123

Structure parameters

• Chemical name: 2-aminopyrimidinium picrate
• Formula: C10 H8 N6 O7
• Calculated formula: C10 H8 N6 O7
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[nH+]1c(N)nccc1
• Title of publication: Hydrogen Bonding and Electron Donor−Acceptor (EDA) Interactions Controlling the Crystal Packing of Picric Acid and Its Adducts with Nitrogen Bases. Their Rationalization in Terms of the pKaEqualization and Electron-Pair Saturation Concepts
• Authors of publication: Bertolasi, Valerio; Gilli, Paola; Gilli, Gastone
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 2724
• a: 5.9086 ± 0.0002 Å
• b: 8.043 ± 0.0003 Å
• c: 13.868 ± 0.0007 Å
• α: 88.8722 ± 0.0016°
• β: 81.3468 ± 0.0014°
• γ: 89.619 ± 0.003°
• Cell volume: 651.41 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0732
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No