Information card for entry 4125641

Structure parameters

• Formula: C20 H18 B F4 N O
• Calculated formula: C20 H18 B F4 N O
• SMILES: O=C(c1ccccc1)c1cc[n+](cc1)c1c(cccc1C)C.[B](F)(F)(F)[F-]
• Title of publication: Physical Organic Approach to Persistent, Cyclable, Low-Potential Electrolytes for Flow Battery Applications.
• Authors of publication: Sevov, Christo S.; Hickey, David P.; Cook, Monique E.; Robinson, Sophia G.; Barnett, Shoshanna; Minteer, Shelley D.; Sigman, Matthew S.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2924 - 2927
• a: 7.5778 ± 0.0001 Å
• b: 25.9067 ± 0.0005 Å
• c: 36.526 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7170.6 ± 0.6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No