Information card for entry 2229357

Structure parameters

• Common name: Bis (2-Amino-3-carboxypyrazin-1-ium) sulfate dihydrate.
• Chemical name: Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate
• Formula: C10 H16 N6 O10 S
• Calculated formula: C10 H16 N6 O10 S
• SMILES: OC(=O)c1ncc[nH+]c1N.OC(=O)c1ncc[nH+]c1N.S(=O)(=O)([O-])[O-].O.O
• Title of publication: Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate
• 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: 3
• Pages of publication: o677 - o678
• a: 7.7214 ± 0.0004 Å
• b: 20.7043 ± 0.0014 Å
• c: 10.6398 ± 0.0007 Å
• α: 90°
• β: 109.299 ± 0.002°
• γ: 90°
• Cell volume: 1605.36 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes