Information card for entry 2020500

Structure parameters

• Common name: 4-Methyl-1<i>H</i>imidazol-3-ium picrate
• Chemical name: 4-Methyl-1<i>H</i>-imidazol-3-ium 2,4,6-trinitrophenolate
• Formula: C10 H9 N5 O7
• Calculated formula: C10 H9 N5 O7
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1(c[nH+]c[nH]1)C
• Title of publication: Hydrogen-bonded network in the salt 4-methyl-1H-imidazol-3-ium picrate
• Authors of publication: Song, Xue-gang; Su, Ping; Xu, Xing-man
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 772
• a: 9.3079 ± 0.0017 Å
• b: 9.4339 ± 0.0017 Å
• c: 15.195 ± 0.003 Å
• α: 90°
• β: 107.835 ± 0.002°
• γ: 90°
• Cell volume: 1270.1 ± 0.4 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: 0.0866
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes