Information card for entry 2229341

Structure parameters

• Chemical name: 2-Methoxyanilinium 3-hydroxy-2,4,6-trinitrophenolate
• Formula: C13 H12 N4 O9
• Calculated formula: C13 H12 N4 O9
• SMILES: O(c1c([NH3+])cccc1)C.[O-]c1c(c(O)c(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: 2-Methoxyanilinium 3-hydroxy-2,4,6-trinitrophenolate
• Authors of publication: Kalaivani, Doraisamyraja; Malarvizhi, Rangasamy; Thanigaimani, Kaliyaperumal; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o686
• a: 10.6957 ± 0.0004 Å
• b: 17.8368 ± 0.0005 Å
• c: 8.0527 ± 0.0003 Å
• α: 90°
• β: 91.991 ± 0.002°
• γ: 90°
• Cell volume: 1535.34 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0731
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes