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Information card for entry 1548151
Preview
| Coordinates | 1548151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 F3 N4 Na O3 |
|---|---|
| Calculated formula | C12 H14 F3 N4 Na O3 |
| SMILES | C(F)(F)(F)c1[n-]c(C#N)c(n1)C#N.C[O]1CC[O]2CC[O](C)[Na]12 |
| Title of publication | Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems |
| Authors of publication | Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 48 |
| Pages of publication | 26713 |
| a | 20.2366 ± 0.0003 Å |
| b | 9.67468 ± 0.00017 Å |
| c | 16.1201 ± 0.0002 Å |
| α | 90° |
| β | 96.6933 ± 0.0014° |
| γ | 90° |
| Cell volume | 3134.52 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1548151.cif |
| 204873 | 2018-01-06 | cif/ Updating files of 1548146, 1548147, 1548148, 1548149, 1548150, 1548151, 1548152, 1548153 Original log message: Adding full bibliography for 1548146--1548153.cif. |
1548151.cif |
| 203463 | 2017-11-23 | cif/ Adding structures of 1548146, 1548147, 1548148, 1548149, 1548150, 1548151, 1548152, 1548153 via cif-deposit CGI script. |
1548151.cif |
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Users of the data should acknowledge the original authors of the
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