Information card for entry 4124363

Structure parameters

• Formula: C48 H40 N4
• Calculated formula: C48 H40 N4
• SMILES: c12cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C[n+]1ccc2cc1
• Title of publication: Redox Control of the Binding Modes of an Organic Receptor.
• Authors of publication: Frasconi, Marco; Fernando, Isurika R.; Wu, Yilei; Liu, Zhichang; Liu, Wei-Guang; Dyar, Scott M.; Barin, Gokhan; Wasielewski, Michael R.; Goddard, 3rd, William A; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11057 - 11068
• a: 5.7756 ± 0.0003 Å
• b: 23.3531 ± 0.0017 Å
• c: 14.5753 ± 0.0012 Å
• α: 90°
• β: 95.626 ± 0.006°
• γ: 90°
• Cell volume: 1956.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• 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: 0.109
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No