Information card for entry 1517264

Structure parameters

• Chemical name: (PHEN)1:HBF4
• Formula: C24 H17 B F4 N4
• Calculated formula: C24 H17 B F4 N4
• SMILES: [nH+]1cccc2ccc3cccnc3c12.n1cccc2ccc3cccnc3c12.[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: 7.276 ± 0.002 Å
• b: 12.981 ± 0.005 Å
• c: 21.737 ± 0.008 Å
• α: 76.968 ± 0.011°
• β: 84.43 ± 0.008°
• γ: 82.375 ± 0.008°
• Cell volume: 1977.7 ± 1.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No