Information card for entry 2237908

Structure parameters

• Chemical name: 1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium picrate
• Formula: C19 H13 N5 O9
• Calculated formula: C19 H13 N5 O9
• SMILES: o1c(=O)c(n2c[n+](cc2)C)cc2ccccc12.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: 1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium picrate
• Authors of publication: Tuyen, Nguyen Van; Anh, Le Tuan; Festa, Alexey A.; Voskressensky, Leonid G.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o839
• a: 6.8142 ± 0.0012 Å
• b: 8.1942 ± 0.0014 Å
• c: 16.832 ± 0.003 Å
• α: 90°
• β: 100.081 ± 0.004°
• γ: 90°
• Cell volume: 925.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes