Information card for entry 1511785

Structure parameters

• Formula: C4 H3 B F2 Li N O4
• Calculated formula: C4 H3 B F2 Li N O4
• SMILES: [B]1(F)(F)OC(=O)C(=O)O1.C(#[N][Li])C
• 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: 8.0325 ± 0.0002 Å
• b: 6.1722 ± 0.0002 Å
• c: 14.8786 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 737.65 ± 0.04 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: 0.0401
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0845
• 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: No
• Has Fobs: No