Information card for entry 4501071

Structure parameters

• Chemical name: 3-carboxylpyridinium picrate - nicotinic acid
• Formula: C18 H13 N5 O11
• Calculated formula: C18 H13 N5 O11
• SMILES: OC(=O)c1c[nH+]ccc1.c1(c[nH+]ccc1)C(=O)[O-].[O-]c1c(N(=O)=O)cc(cc1N(=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: 9.6343 ± 0.0004 Å
• b: 11.6772 ± 0.0005 Å
• c: 17.4037 ± 0.0008 Å
• α: 88.539 ± 0.004°
• β: 84.668 ± 0.004°
• γ: 85.152 ± 0.003°
• Cell volume: 1942.19 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.06
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No