Information card for entry 2108194

Structure parameters

• Formula: H7.84 K1.29 N1.71 O8 S2
• Calculated formula: H7.7999 K1.3 N1.7 O8 S2
• Title of publication: New superprotonic crystals with dynamically disordered hydrogen bonds: cation replacements as the alternative to temperature increase
• Authors of publication: Selezneva, Elena V.; Makarova, Irina P.; Malyshkina, Inna A.; Gavrilova, Nadezhda D.; Grebenev, Vadim V.; Novik, Vitalii K.; Komornikov, Vladimir A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1105 - 1113
• a: 5.7768 ± 0.0003 Å
• b: 5.7768 ± 0.0004 Å
• c: 22.0983 ± 0.0012 Å
• α: 90 ± 0.005°
• β: 90 ± 0.004°
• γ: 120 ± 0.006°
• Cell volume: 638.65 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for significantly intense reflections: 2.46
• Goodness-of-fit parameter for all reflections included in the refinement: 2.46
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes