Information card for entry 2236288

Structure parameters

• Chemical name: 3,5-Dimethylpyrazolium 3,5-dinitrosalicylate
• Formula: C12 H12 N4 O7
• Calculated formula: C12 H12 N4 O7
• SMILES: [nH]1[nH+]c(cc1C)C.C(=O)(O)c1c([O-])c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 3,5-Dimethylpyrazolium 3,5-dinitrosalicylate
• Authors of publication: Wei, Shuaishuai; Jin, Shouwen; Hu, Zhaofeng; Zhou, Yong; Zhou, Yingping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3117
• a: 8.1183 ± 0.0007 Å
• b: 6.0636 ± 0.0005 Å
• c: 14.1453 ± 0.0011 Å
• α: 90°
• β: 91.904 ± 0.001°
• γ: 90°
• Cell volume: 695.93 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes