Information card for entry 4501060

Structure parameters

• Chemical name: 3,5-dimethylpyridinium picrate
• Formula: C13 H12 N4 O7
• Calculated formula: C13 H12 N4 O7
• SMILES: [nH+]1cc(cc(c1)C)C.O=N(=O)c1cc(c([O-])c(c1)N(=O)=O)N(=O)=O
• Title of publication: Hydrogen Bonding in Pyridinium Picrates: From Discrete Ion Pairs to 3D Networks
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4110
• a: 15.984 ± 0.004 Å
• b: 15.327 ± 0.004 Å
• c: 6.1356 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.1 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No