Information card for entry 4501070

Structure parameters

• Chemical name: 4-carboxylpyridinium picrate monohydrate
• Formula: C12 H10 N4 O10
• Calculated formula: C12 H10 N4 O10
• SMILES: OC(=O)c1cc[nH+]cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=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: 15.8742 ± 0.0013 Å
• b: 6.7488 ± 0.0003 Å
• c: 15.7272 ± 0.0011 Å
• α: 90°
• β: 115.246 ± 0.009°
• γ: 90°
• Cell volume: 1524 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No