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Information card for entry 1517263
Preview
| Coordinates | 1517263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (TMEDA)3/2:HBF4 |
|---|---|
| Formula | C18 H50 B2 F8 N6 |
| Calculated formula | C18 H50 B2 F8 N6 |
| SMILES | [NH+](C)(C)CCN(C)C.N(C)(C)CC[NH+](C)C.N(C)(C)CCN(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes |
| Authors of publication | Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 32 |
| Pages of publication | 18377 |
| a | 16.092 ± 0.008 Å |
| b | 12.116 ± 0.005 Å |
| c | 14.483 ± 0.005 Å |
| α | 90° |
| β | 102.202 ± 0.01° |
| γ | 90° |
| Cell volume | 2760 ± 2 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| 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 | 0.0975 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1517263.cif |
| 123069 | 2014-09-06 | cif/ Updating files of 1517256, 1517257, 1517258, 1517259, 1517260, 1517261, 1517262, 1517263, 1517264 Original log message: Adding full bibliography for 1517256--1517264.cif. |
1517263.cif |
| 121026 | 2014-08-01 | cif/ Adding structures of 1517256, 1517257, 1517258, 1517259, 1517260, 1517261, 1517262, 1517263, 1517264 via cif-deposit CGI script. |
1517263.cif |
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