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Information card for entry 1518283
Preview
| Coordinates | 1518283.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2-9-DMPHEN)2-LiTFSI |
|---|---|
| Formula | C30 H24 F6 Li N5 O4 S2 |
| Calculated formula | C30 H24 F6 Li N5 O4 S2 |
| SMILES | [Li]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F |
| Title of publication | Solvate structures and spectroscopic characterization of LiTFSI electrolytes. |
| Authors of publication | Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 47 |
| Pages of publication | 13601 - 13608 |
| a | 13.66 ± 0.006 Å |
| b | 15.166 ± 0.007 Å |
| c | 16.582 ± 0.005 Å |
| α | 90° |
| β | 116.833 ± 0.007° |
| γ | 90° |
| Cell volume | 3065 ± 2 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
1518283.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. |
1518283.cif |
| 131409 | 2015-02-07 | cif/ Updating files of 1518282, 1518283, 1518284, 1518285 Original log message: Adding full bibliography for 1518282--1518285.cif. |
1518283.cif |
| 127730 | 2014-11-21 | cif/ Adding structures of 1518282, 1518283, 1518284, 1518285 via cif-deposit CGI script. |
1518283.cif |
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