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Information card for entry 1511787
Preview
| Coordinates | 1511787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H144 B6 F12 Li6 N8 O48 |
|---|---|
| Calculated formula | C84 H144 B6 F12 Li6 N8 O48 |
| SMILES | [Li]12345[O]6CC[N]74CC[O]2CC[O]3CC[N]5(CC[O]1CC6)CCOCCOCC7.[Li]12345[O]6CC[N]75CC[O]2CC[O]3CCN(CC[O]1CC6)CCOCC[O]4CC7.[Li]12345[O]6CC[N]74CC[O]2CC[O]3CC[N]5(CC[O]1CC6)CCOCCOCC7.[Li]12345[O]6CC[N]75CC[O]2CC[O]3CCN(CC[O]1CC6)CCOCC[O]4CC7.[Li]12([O]=C3O[B](OC3=O)(F)F)([O]=C3OB(OC3=[O]2)(F)F)[O]=C2O[B](OC2=O)(F)[F][Li]2([O]=C3O[B](OC3=O)(F)F)([O]=C3OB(OC3=[O]2)(F)F)[O]=C2O[B](OC2=O)(F)[F]1 |
| 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 | 21.957 ± 0.006 Å |
| b | 12.906 ± 0.004 Å |
| c | 25.723 ± 0.006 Å |
| α | 90° |
| β | 122.419 ± 0.01° |
| γ | 90° |
| Cell volume | 6153 ± 3 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 7 |
| 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1511787.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. |
1511787.cif |
| 85706 | 2013-05-07 | cif/ Adding structures of 1511787 via cif-deposit CGI script. |
1511787.cif |
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Users of the data should acknowledge the original authors of the
structural data.