Information card for entry 2229019

Structure parameters

• Chemical name: 2-Amino-3-carboxypyrazin-1-ium nitrate monohydrate
• Formula: C5 H8 N4 O6
• Calculated formula: C5 H8 N4 O6
• SMILES: C(=O)(c1c(N)[nH+]ccn1)O.N(=O)(=O)[O-].O
• Title of publication: 2-Amino-3-carboxypyrazin-1-ium nitrate monohydrate
• Authors of publication: Berrah, Fadila; Ouakkaf, Amira; Bouacida, Sofiane; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o525 - o526
• a: 5.1277 ± 0.0004 Å
• b: 7.6368 ± 0.0006 Å
• c: 12.1571 ± 0.001 Å
• α: 97.872 ± 0.003°
• β: 100.588 ± 0.003°
• γ: 106.194 ± 0.003°
• Cell volume: 440.37 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes