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Information card for entry 1514246
Preview
| Coordinates | 1514246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | DM730 |
|---|---|
| Formula | C14 H20 F3 Li N4 O4 |
| Calculated formula | C14 H20 F3 Li N4 O4 |
| SMILES | N#Cc1c([n]c2C(F)([F][Li]34([O](CC[O]3C)C)([O](CC[O]4C)C)[n]12)F)C#N |
| 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 | 8.5394 ± 0.0002 Å |
| b | 9.0672 ± 0.0002 Å |
| c | 12.4686 ± 0.0003 Å |
| α | 84.359 ± 0.001° |
| β | 84.592 ± 0.001° |
| γ | 86.347 ± 0.001° |
| Cell volume | 955.03 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1514246.cif |
| 110557 | 2014-04-19 | cif/ Updating files of 1514246 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-10461/cifs/1514246.cif. |
1514246.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. |
1514246.cif |
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Users of the data should acknowledge the original authors of the
structural data.