Information card for entry 4126115

Structure parameters

• Formula: C22 H24 N2 O4
• Calculated formula: C22 H24 N2 O4
• SMILES: O=C1N(C(=O)c2c1cc1C(=O)N(C(=O)c1c2)C1CCCCC1)C1CCCCC1
• Title of publication: Redox-Active Macrocycles for Organic Rechargeable Batteries.
• Authors of publication: Kim, Dong Jun; Hermann, Keith R.; Prokofjevs, Aleksandrs; Otley, Michael T.; Pezzato, Cristian; Owczarek, Magdalena; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 19
• Pages of publication: 6635 - 6643
• a: 27.492 ± 0.003 Å
• b: 5.2268 ± 0.0007 Å
• c: 27.504 ± 0.005 Å
• α: 90°
• β: 112.44 ± 0.008°
• γ: 90°
• Cell volume: 3652.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.1826
• Residual factor for significantly intense reflections: 0.1487
• Weighted residual factors for significantly intense reflections: 0.3346
• Weighted residual factors for all reflections included in the refinement: 0.3623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No