Information card for entry 1511789

Structure parameters

• 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 ų
• 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