Information card for entry 4501072

Structure parameters

• Chemical name: 3-carbamoylpyridinium picrate
• Formula: C12 H9 N5 O8
• Calculated formula: C12 H9 N5 O8
• SMILES: O=C(c1c[nH+]ccc1)N.c1(cc(cc(c1[O-])N(=O)=O)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: 7.7574 ± 0.0003 Å
• b: 14.4873 ± 0.0004 Å
• c: 24.7349 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2779.8 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No