Information card for entry 2311741

Structure parameters

• Formula: H K2.91 N0.09 O8 S2
• Calculated formula: H2 K5.82 N0.18 O16 S4
• Title of publication: Effect of cationic substitution on the double-well hydrogen-bond potential in [K_1-x(NH₄)_x]₃H(SO₄)₂ proton conductors: a single-crystal neutron diffraction study.
• Authors of publication: Choudhury, R. R.; Chitra, R.; Selezneva, E. V.; Makarova, I. P.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 863 - 867
• a: 14.692 ± 0.002 Å
• b: 5.681 ± 0.001 Å
• c: 9.776 ± 0.001 Å
• α: 90°
• β: 102.99 ± 0.01°
• γ: 90°
• Cell volume: 795.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2401
• Residual factor for significantly intense reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.3037
• Weighted residual factors for all reflections included in the refinement: 0.3868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.996 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No