Information card for entry 1544139

Structure parameters

• Formula: C14 H13 B F4 N S
• Calculated formula: C14 H13 B F4 N S
• SMILES: S1c2ccccc2N(c2ccccc12)CC.[B](F)(F)(F)[F-]
• Title of publication: High current density, long duration cycling of soluble organic active species for non-aqueous redox flow batteries
• Authors of publication: Milshtein, Jarrod D.; Kaur, Aman Preet; Casselman, Matthew D.; Kowalski, Jeffrey A.; Modekrutti, Subrahmanyam; Zhang, Peter L.; Harsha Attanayake, N.; Elliott, Corrine F.; Parkin, Sean R.; Risko, Chad; Brushett, Fikile R.; Odom, Susan A.
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2016
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 3531
• a: 7.1696 ± 0.0001 Å
• b: 17.3429 ± 0.0004 Å
• c: 11.1994 ± 0.0002 Å
• α: 90°
• β: 106.232 ± 0.001°
• γ: 90°
• Cell volume: 1337.04 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No