Information card for entry 2210734

Structure parameters

• Chemical name: 3-Carboxypyridinium ammonium sulfate sulfamic acid solvate
• Formula: C6 H13 N3 O9 S2
• Calculated formula: C6 H13 N3 O9 S2
• SMILES: [nH+]1cc(C(=O)O)ccc1.[NH4+].S(=O)(=O)([O-])[O-].S(=O)(=O)([NH3+])[O-]
• Title of publication: 3-Carboxypyridinium ammonium sulfate sulfamic acid solvate
• Authors of publication: S. Athimoolam; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4219 - o4221
• a: 7.1301 ± 0.0004 Å
• b: 7.4212 ± 0.0003 Å
• c: 12.5334 ± 0.0006 Å
• α: 89.291 ± 0.009°
• β: 82.863 ± 0.011°
• γ: 84.845 ± 0.01°
• Cell volume: 655.39 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes