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Information card for entry 1575482
Preview
| Coordinates | 1575482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis(adiponitrile)lithium hexafluorophosphate |
|---|---|
| Formula | C12 H16 I Li N4 |
| Calculated formula | C12 H16 I Li N4 |
| Title of publication | Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte |
| Authors of publication | Paul, Shujit Chandra; Goddard III, William A.; Zdilla, Michael J.; Prakash, Prabhat; Wunder, Stephanie Louisa |
| Journal of publication | Materials Horizons |
| Year of publication | 2025 |
| a | 20.4001 ± 0.0008 Å |
| b | 12.3504 ± 0.0005 Å |
| c | 12.3248 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3105.2 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0439 |
| Weighted residual factors for all reflections included in the refinement | 0.0481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301763 (current) | 2025-08-16 | cif/ Adding structures of 1575482 via cif-deposit CGI script. |
1575482.cif |
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