Information card for entry 1511787

Structure parameters

• 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 ų
• 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