Information card for entry 2229753

Structure parameters

• Chemical name: Bis(2-amino-3-carboxypyridinium) sulfate trihydrate
• Formula: C12 H20 N4 O11 S
• Calculated formula: C12 H20 N4 O11 S
• SMILES: C(=O)(c1c(N)[nH+]ccc1)O.C(=O)(c1c(N)[nH+]ccc1)O.[O-]S(=O)(=O)[O-].O.O.O
• Title of publication: Bis(2-amino-3-carboxypyridinium) sulfate trihydrate
• 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: 4
• Pages of publication: o953 - o954
• a: 6.5372 ± 0.0005 Å
• b: 12.3141 ± 0.001 Å
• c: 23.0274 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1853.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes