Information card for entry 2104907

Structure parameters

• Formula: H13 N3 O8 S2
• Calculated formula: H13.0002 N3 O7.9998 S2
• SMILES: [NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-]
• Title of publication: Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I
• Authors of publication: Sohn, Yoo Jung; Sparta, Karine M.; Meven, Martin; Heger, Gernot
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: 116 - 121
• a: 5.907 ± 0.003 Å
• b: 5.907 ± 0.003 Å
• c: 22.57 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 682 ± 0.6 ų
• Cell temperature: 413 ± 2 K
• Ambient diffraction temperature: 413 ± 2 K
• Number of distinct elements: 4
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.2689
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.51
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.555 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No