Information card for entry 2233127

Structure parameters

• Chemical name: 2-Aminopyridinium 2-methoxycarbonyl-4,6-dinitrophenolate
• Formula: C13 H12 N4 O7
• Calculated formula: C13 H12 N4 O7
• SMILES: c1(cccc[nH+]1)N.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)C(=O)OC
• Title of publication: 2-Aminopyridinium 2-methoxycarbonyl-4,6-dinitrophenolate
• Authors of publication: Wu, Dong-Liang; Xiao, Zi-Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o124 - o125
• a: 7.4088 ± 0.0003 Å
• b: 19.1779 ± 0.0006 Å
• c: 9.9784 ± 0.0004 Å
• α: 90°
• β: 98.2825 ± 0.0015°
• γ: 90°
• Cell volume: 1403 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes