Information card for entry 4126114

Structure parameters

• Formula: C32 H24 N4 O8
• Calculated formula: C32 H24 N4 O8
• SMILES: C1CC[C@@H]2[C@@H](C1)N1C(=O)c3cc4C(=O)N(C(=O)c4cc3C1=O)[C@H]1[C@@H](CCCC1)N1C(=O)c3cc4C(=O)N2C(=O)c4cc3C1=O
• 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: 6.9466 ± 0.0005 Å
• b: 7.5493 ± 0.0005 Å
• c: 13.1221 ± 0.0009 Å
• α: 97.113 ± 0.002°
• β: 100.141 ± 0.002°
• γ: 104.254 ± 0.002°
• Cell volume: 646.39 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No