Information card for entry 2239706

Structure parameters

• Chemical name: 2-[(Pyridin-2-yl)amino]pyridinium 2,4,6-trinitrophenolate
• Formula: C16 H12 N6 O7
• Calculated formula: C16 H12 N6 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[nH+]1ccccc1Nc1ncccc1
• Title of publication: 2-[(Pyridin-2-yl)amino]pyridinium 2,4,6-trinitrophenolate
• Authors of publication: Ohui, Kateryna A.; Golenya, Irina A.; Bokach, Nadezhda A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o778
• a: 9.1807 ± 0.0008 Å
• b: 14.5892 ± 0.0012 Å
• c: 13.1649 ± 0.001 Å
• α: 90°
• β: 108.925 ± 0.002°
• γ: 90°
• Cell volume: 1668 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes