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Information card for entry 1511789
Preview
| Coordinates | 1511789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H42 B2 F4 Li2 O14 |
|---|---|
| Calculated formula | C22 H42 B2 F4 Li2 O14 |
| SMILES | [Li]12([O]=C3C(=[O]1)O[B](O3)(F)F)([O]=C1C(=O)O[B](O1)(F)F)[O](CC)CC[O]2CC.[Li]12([O](CC)CC[O]1CC)[O](CC)CC[O]2CC |
| Title of publication | Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes |
| Authors of publication | Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 11 |
| Pages of publication | 5521 |
| a | 8.554 ± 0.004 Å |
| b | 8.841 ± 0.003 Å |
| c | 12.929 ± 0.005 Å |
| α | 93.573 ± 0.01° |
| β | 108.72 ± 0.009° |
| γ | 114.576 ± 0.014° |
| Cell volume | 820.1 ± 0.6 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1254 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
1511789.cif |
| 132051 | 2015-02-19 | cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author name for CIFs 1511785, 1511786, 1511787, 1511788, 1511789, 1511790, 1511791, 1511792, 1511793. |
1511789.cif |
| 85708 | 2013-05-07 | cif/ Adding structures of 1511789 via cif-deposit CGI script. |
1511789.cif |
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Users of the data should acknowledge the original authors of the
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