Information card for entry 2228695

Structure parameters

• Common name: 2-methylimidazolium picrate
• Chemical name: 2-methyl-1H-imidazol-3-ium 2,4,6-trinitrophenolate
• Formula: C10 H9 N5 O7
• Calculated formula: C10 H9 N5 O7
• SMILES: c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[nH]1c(C)[nH+]cc1
• Title of publication: 2-Methylimidazolium picrate
• Authors of publication: Dutkiewicz, Grzegorz; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o235
• a: 7.0983 ± 0.0009 Å
• b: 21.644 ± 0.002 Å
• c: 8.1583 ± 0.0009 Å
• α: 90°
• β: 100.327 ± 0.012°
• γ: 90°
• Cell volume: 1233.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes