Information card for entry 2235145

Structure parameters

• Chemical name: 2-Amino-3-carboxypyrazin-1-ium perchlorate bis(2-aminopyrazin-1-ium-3-carboxylate) monohydrate
• Formula: C15 H18 Cl N9 O11
• Calculated formula: C15 H18 Cl N9 O11
• SMILES: Cl(=O)(=O)(=O)[O-].c1(c(N)[nH+]ccn1)C(=O)O.O.O=C(c1ncc[nH+]c1N)[O-].[O-]C(=O)c1ncc[nH+]c1N
• Title of publication: 2-Amino-3-carboxypyrazin-1-ium perchlorate bis(2-aminopyrazin-1-ium-3-carboxylate) monohydrate
• Authors of publication: Berrah, Fadila; Bouacida, Sofiane; Bouhraoua, Ahlem; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1714 - o1715
• a: 8.1332 ± 0.0014 Å
• b: 11.816 ± 0.002 Å
• c: 11.85 ± 0.002 Å
• α: 95.696 ± 0.009°
• β: 108.148 ± 0.008°
• γ: 102.416 ± 0.008°
• Cell volume: 1039.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes