Information card for entry 4500129

Structure parameters

• Chemical name: 2-hydroxy-6-methylpyridinium picrate
• Formula: C12 H10 N4 O8
• Calculated formula: C12 H10 N4 O8
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1(cccc(C)[nH+]1)O
• 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: 7.3174 ± 0.0002 Å
• b: 15.2404 ± 0.0004 Å
• c: 12.6802 ± 0.0004 Å
• α: 90°
• β: 96.9655 ± 0.001°
• γ: 90°
• Cell volume: 1403.66 ± 0.07 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.23
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No