Information card for entry 1511793

Structure parameters

• Formula: C6 H4 B F2 Li N2 O4
• Calculated formula: C6 H4 B F2 Li N2 O4
• 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: 8.58 ± 0.003 Å
• b: 7.781 ± 0.002 Å
• c: 13.926 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 929.7 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No