Information card for entry 1518535

Structure parameters

• Common name: 1,2,4-Triazolium perfluorobutanesulfonate
• Chemical name: 1,2,4-Triazolium perfluorobutanesulfonate
• Formula: C6 H4 F9 N3 O3 S
• Calculated formula: C6 H4 F9 N3 O3 S
• SMILES: [nH]1nc[nH+]c1.S(=O)(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: 1,2,4-Triazolium perfluorobutanesulfonate as an archetypal pure protic organic ionic plastic crystal electrolyte for all-solid-state fuel cells
• Authors of publication: Luo, Jiangshui; Jensen, Annemette H.; Brooks, Neil R.; Sniekers, Jeroen; Knipper, Martin; Aili, David; Li, Qingfeng; Vanroy, Bram; Wübbenhorst, Michael; Yan, Feng; Van Meervelt, Luc; Shao, Zhigang; Fang, Jianhua; Luo, Zheng-Hong; De Vos, Dirk E.; Binnemans, Koen; Fransaer, Jan
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2015
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1276
• a: 5.351 ± 0.0003 Å
• b: 8.2492 ± 0.0005 Å
• c: 30.2383 ± 0.0018 Å
• α: 90°
• β: 93.95 ± 0.005°
• γ: 90°
• Cell volume: 1331.59 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No