Information card for entry 4307399

Structure parameters

• Formula: H13 N3 O8 S2
• Calculated formula: H13.04 N3 O8 S2
• SMILES: [NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-]
• Title of publication: Analysis of Phase Transition Pathways in X3H(SO4)2 (X = Rb, NH4, K, Na): Variable Temperature Single-Crystal X-ray Diffraction Studies#
• Authors of publication: Diptikanta Swain; Tayur N. Guru Row
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4411 - 4421
• a: 5.9061 ± 0.0004 Å
• b: 5.9061 ± 0.0004 Å
• c: 22.608 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 682.96 ± 0.11 ų
• Cell temperature: 420 ± 2 K
• Ambient diffraction temperature: 420 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No