Information card for entry 7125876

Structure parameters

• Formula: C46 H78 N6 O4
• Calculated formula: C46 H78 N6 O4
• Title of publication: Desymmetrized hexasubstituted [3]radialene anions as aqueous organic catholytes for redox flow batteries.
• Authors of publication: Turner, Nicholas A.; Freeman, Matthew B.; Pratt, Harry D.; Crockett, Austin E.; Jones, Daniel S.; Anstey, Mitchell R.; Anderson, Travis M.; Bejger, Christopher M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 18
• Pages of publication: 2739 - 2742
• a: 19.7559 ± 0.0003 Å
• b: 12.4952 ± 0.0002 Å
• c: 38.3843 ± 0.0008 Å
• α: 90°
• β: 93.145 ± 0.002°
• γ: 90°
• Cell volume: 9461 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2573
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No