Information card for entry 2104289

Structure parameters

• Formula: H13 N3 O8 S2
• Calculated formula: H13 N3 O8 S2
• SMILES: S(=O)(=O)([O-])[O-].[NH4+].[NH4+].S(=O)(=O)(O)[O-].[NH4+]
• Title of publication: Dynamic proton disorder and the II‒I structural phase transition in (NH~4~)~3~H(SO~4~)~2~
• Authors of publication: Sohn, Yoo Jung; Loose, Anja; Merz, Michael; Sparta, Karine; Klapper, Helmut; Heger, Gernot
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: 36 - 44
• a: 15.429 ± 0.008 Å
• b: 5.861 ± 0.003 Å
• c: 10.167 ± 0.005 Å
• α: 90°
• β: 101.83 ± 0.05°
• γ: 90°
• Cell volume: 899.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.973
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.87238 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No