Information card for entry 2210791

Structure parameters

• Chemical name: 1,2,4-triazolium picrate
• Formula: C8 H6 N6 O7
• Calculated formula: C8 H6 N6 O7
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1[nH]cn[nH+]1
• Title of publication: 1,2,4-Triazolium picrate
• Authors of publication: Jin, Chuan-Ming; Wu, Ling-Yan; Chen, Cai-Yuan; Hu, Sheng-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4515 - o4516
• a: 7.2038 ± 0.0007 Å
• b: 19.0535 ± 0.0019 Å
• c: 8.2252 ± 0.0008 Å
• α: 90°
• β: 97.808 ± 0.002°
• γ: 90°
• Cell volume: 1118.5 ± 0.19 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes