Information card for entry 2232974

Structure parameters

• Chemical name: Tris(2-amino-1,3-thiazolium) hydrogen sulfate sulfate monohydrate
• Formula: C9 H18 N6 O9 S5
• Calculated formula: C9 H18 N6 O9 S5
• SMILES: c1(scc[nH+]1)N.O=S(=O)(O)[O-].O.[O-]S(=O)(=O)[O-].c1(scc[nH+]1)N.s1c([nH+]cc1)N
• Title of publication: Tris(2-amino-1,3-thiazolium) hydrogen sulfate sulfate monohydrate
• Authors of publication: Matulková, Irena; Němec, Ivan; Cihelka, Jaroslav; Pojarová, Michaela; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3216 - o3217
• a: 11.6418 ± 0.0001 Å
• b: 9.8549 ± 0.0001 Å
• c: 17.4291 ± 0.0001 Å
• α: 90°
• β: 90.3853 ± 0.0007°
• γ: 90°
• Cell volume: 1999.57 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes