Information card for entry 2019773

Structure parameters

• Chemical name: Pyridinium 3-hydroxy-2,4,6-trinitrophenolate
• Formula: C11 H8 N4 O8
• Calculated formula: C11 H8 N4 O8
• SMILES: c1(cc(c(c(c1[O-])N(=O)=O)O)N(=O)=O)N(=O)=O.c1cccc[nH+]1
• Title of publication: Crystal structure and thermal behaviour of pyridinium styphnate
• Authors of publication: Muthulakshmi, Selvarasu; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 117
• a: 5.9506 ± 0.0002 Å
• b: 8.1608 ± 0.0003 Å
• c: 27.0175 ± 0.001 Å
• α: 90°
• β: 90.379 ± 0.005°
• γ: 90°
• Cell volume: 1311.99 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes