Information card for entry 1517263

Structure parameters

• Chemical name: (TMEDA)3/2:HBF4
• Formula: C18 H50 B2 F8 N6
• Calculated formula: C18 H50 B2 F8 N6
• SMILES: [NH+](C)(C)CCN(C)C.N(C)(C)CC[NH+](C)C.N(C)(C)CCN(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes
• Authors of publication: Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 32
• Pages of publication: 18377
• a: 16.092 ± 0.008 Å
• b: 12.116 ± 0.005 Å
• c: 14.483 ± 0.005 Å
• α: 90°
• β: 102.202 ± 0.01°
• γ: 90°
• Cell volume: 2760 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.0975
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No