Information card for entry 4500131

Structure parameters

• Chemical name: 2-hydroxy-4-methylpyridinium picrate, 4-methylpyridin-2(1H)-one
• Formula: C18 H17 N5 O9
• Calculated formula: C18 H17 N5 O9
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1(cc(cc[nH+]1)C)O.c1(=O)cc(cc[nH]1)C
• 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: 10.5264 ± 0.0003 Å
• b: 5.1071 ± 0.0001 Å
• c: 37.6367 ± 0.0014 Å
• α: 90°
• β: 90.169 ± 0.001°
• γ: 90°
• Cell volume: 2023.32 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1411
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No