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Information card for entry 1514247
Preview
| Coordinates | 1514247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (G2)2-LiTDI |
|---|---|
| Formula | C18 H28 F3 Li N4 O6 |
| Calculated formula | C18 H28 F3 Li N4 O6 |
| SMILES | [n-]1c(c(nc1C(F)(F)F)C#N)C#N.[Li]1234([O](C)CC[O]1CC[O]2C)[O](C)CC[O]3CC[O]4C |
| Title of publication | Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI |
| Authors of publication | McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 15 |
| Pages of publication | 7781 |
| a | 15.741 ± 0.004 Å |
| b | 16.454 ± 0.005 Å |
| c | 18.665 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4834 ± 2 Å3 |
| Cell temperature | 198 K |
| Ambient diffraction temperature | 198 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.11 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.2137 |
| Weighted residual factors for all reflections included in the refinement | 0.2423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1514247.cif |
| 110558 | 2014-04-19 | cif/ Updating files of 1514247 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-10461/cifs/1514247.cif. |
1514247.cif |
| 108954 | 2014-04-05 | cif/ Adding structures of 1514242, 1514243, 1514244, 1514245, 1514246, 1514247, 1514248, 1514249, 1514250, 1514251, 1514252, 1514253 via cif-deposit CGI script. |
1514247.cif |
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Users of the data should acknowledge the original authors of the
structural data.