Information card for entry 4003060

Structure parameters

• Formula: C24 H33 B F4 N O6 S
• Calculated formula: C24 H33 B F4 N O6 S
• SMILES: S1c2c(N(c3c1cc(OCCOCCOC)cc3)CC)ccc(OCCOCCOC)c2.[B](F)(F)(F)[F-]
• Title of publication: Tailoring Two-Electron-Donating Phenothiazines To Enable High-Concentration Redox Electrolytes for Use in Nonaqueous Redox Flow Batteries
• Authors of publication: Attanayake, N. Harsha; Kowalski, Jeffrey A.; Greco, Katharine V.; Casselman, Matthew D.; Milshtein, Jarrod D.; Chapman, Steven J.; Parkin, Sean R.; Brushett, Fikile R.; Odom, Susan A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4353
• a: 15.3654 ± 0.0011 Å
• b: 8.2286 ± 0.0006 Å
• c: 19.8784 ± 0.0016 Å
• α: 90°
• β: 98.196 ± 0.003°
• γ: 90°
• Cell volume: 2487.7 ± 0.3 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: 0.0365
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No