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Information card for entry 1518535
Preview
| Coordinates | 1518535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518535.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518535.cif |
| 135054 | 2015-04-06 | cif/ Updating files of 1518534, 1518535 Original log message: Adding full bibliography for 1518534--1518535.cif. |
1518535.cif |
| 129458 | 2015-01-08 | cif/ Adding structures of 1518534, 1518535 via cif-deposit CGI script. |
1518535.cif |
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