Information card for entry 2105485

Structure parameters

• Formula: H13 N3 O8 S2
• Calculated formula: H13 N3 O8 S2
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)(O)[O-].[NH4+].[NH4+].[NH4+]
• Title of publication: Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions
• Authors of publication: Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 336 - 343
• a: 8.282 ± 0.004 Å
• b: 10.095 ± 0.005 Å
• c: 11.613 ± 0.006 Å
• α: 90.44 ± 0.05°
• β: 110.07 ± 0.06°
• γ: 100.64 ± 0.05°
• Cell volume: 893.6 ± 0.9 ų
• Cell temperature: 126 K
• Ambient diffraction temperature: 126 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No