Information card for entry 1544142

Structure parameters

• Formula: C17 H19 B F4 N O2 S
• Calculated formula: C17 H19 B F4 N O2 S
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)CCOCCOC.[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: 7.0364 ± 0.0001 Å
• b: 12.4613 ± 0.0002 Å
• c: 19.4044 ± 0.0003 Å
• α: 90°
• β: 98.2495 ± 0.0008°
• γ: 90°
• Cell volume: 1683.82 ± 0.04 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: 0.0423
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No