Information card for entry 2242600

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: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No