Information card for entry 4501065

Structure parameters

• Chemical name: 2amino-3-nitropyridinium picrate
• Formula: C11 H8 N6 O9
• Calculated formula: C11 H8 N6 O9
• SMILES: N(=O)(=O)c1c([nH+]ccc1)N.N(=O)(=O)c1cc(cc(N(=O)=O)c1[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: 31.4591 ± 0.0016 Å
• b: 29.417 ± 0.0012 Å
• c: 6.394 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5917.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No