Information card for entry 2239223

Structure parameters

• Chemical name: 2-Amino-5-nitropyridinium hydrogen oxalate
• Formula: C7 H7 N3 O6
• Calculated formula: C7 H7 N3 O6
• SMILES: c1(ccc(c[nH+]1)N(=O)=O)N.C(=O)(C(=O)[O-])O
• Title of publication: 2-Amino-5-nitropyridinium hydrogen oxalate
• Authors of publication: Rajkumar, M. Ambrose; Xavier, S. Stanly John; Anbarasu, S.; Devarajan, Prem Anand; NizamMohideen, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o473 - o474
• a: 5.5609 ± 0.0002 Å
• b: 9.2012 ± 0.0004 Å
• c: 9.2305 ± 0.0004 Å
• α: 90.245 ± 0.002°
• β: 98.5 ± 0.002°
• γ: 100.038 ± 0.002°
• Cell volume: 459.74 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes