Information card for entry 2105488

Structure parameters

• Formula: H13 N3 O8 S2
• Calculated formula: H13 N3 O8 S2
• SMILES: [NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-]
• 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: 15.538 ± 0.008 Å
• b: 11.641 ± 0.006 Å
• c: 10.085 ± 0.005 Å
• α: 90°
• β: 101.46 ± 0.05°
• γ: 90°
• Cell volume: 1787.8 ± 1.6 ų
• Cell temperature: 138.5 K
• Ambient diffraction temperature: 138.5 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 4.02
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.87 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No