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Information card for entry 1548850
Preview
| Coordinates | 1548850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 F6 Li2 N8 O6 |
|---|---|
| Calculated formula | C12 H12 F6 Li2 N8 O6 |
| SMILES | O.O.[Li]1([OH2])([OH2])[N]#Cc2nc(C(F)(F)F)[n-]c2C#[N][Li]([OH2])([OH2])[N]#Cc2nc(C(F)(F)F)[n-]c2C#[N]1 |
| Title of publication | Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate–Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes |
| Authors of publication | Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2018 |
| a | 7.3838 ± 0.0005 Å |
| b | 8.5505 ± 0.0005 Å |
| c | 9.9562 ± 0.0006 Å |
| α | 112.61 ± 0.006° |
| β | 109.205 ± 0.006° |
| γ | 93.78 ± 0.005° |
| Cell volume | 534.47 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548850.cif |
| 206065 | 2018-02-02 | cif/ Adding structures of 1548845, 1548846, 1548847, 1548848, 1548849, 1548850, 1548851, 1548852 via cif-deposit CGI script. |
1548850.cif |
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Users of the data should acknowledge the original authors of the
structural data.