Information card for entry 1511784

Structure parameters

• Formula: C8 H8 B F2 Li N2 O4
• Calculated formula: C8 H8 B F2 Li N2 O4
• SMILES: [B]1(F)(F)OC(=O)C(=O)O1.C(#N)CCCCC#N.[Li+]
• 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: 6.1948 ± 0.0002 Å
• b: 15.6492 ± 0.0006 Å
• c: 6.2164 ± 0.0002 Å
• α: 90°
• β: 113.897 ± 0.0016°
• γ: 90°
• Cell volume: 550.98 ± 0.03 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No