Information card for entry 2215188

Structure parameters

• Chemical name: 2-Hydroxypyridinium 2,4,6-trinitrophenolate
• Formula: C11 H8 N4 O8
• Calculated formula: C11 H8 N4 O8
• SMILES: Oc1[nH+]cccc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: 2-Hydroxypyridinium 2,4,6-trinitrophenolate
• Authors of publication: Zhong-Lu You; Wei-Min Dai; Yi-Qiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3735 - o3735
• a: 12.36 ± 0.003 Å
• b: 3.7323 ± 0.001 Å
• c: 27.575 ± 0.007 Å
• α: 90°
• β: 93.128 ± 0.004°
• γ: 90°
• Cell volume: 1270.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1284
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes