Information card for entry 1544140

Structure parameters

• Formula: C15 H15 B F4 N O S
• Calculated formula: C15 H15 B F4 N O S
• SMILES: N1(c2ccccc2Sc2ccccc12)CCOC.[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: 6.8493 ± 0.0002 Å
• b: 10.8341 ± 0.0003 Å
• c: 19.2816 ± 0.0004 Å
• α: 90°
• β: 90.004 ± 0.002°
• γ: 90°
• Cell volume: 1430.81 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No