Information card for entry 4127943

Structure parameters

• Formula: C86 H83 F18 N7 O12 P3
• Calculated formula: C86 H83 F18 N7 O12 P3
• Title of publication: Stabilizing the Naphthalenediimide Radical within a Tetracationic Cyclophane.
• Authors of publication: Jiao, Tianyu; Cai, Kang; Nelson, Jordan N.; Jiao, Yang; Qiu, Yunyan; Wu, Guangcheng; Zhou, Jiawang; Cheng, Chuyang; Shen, Dengke; Feng, Yuanning; Liu, Zhichang; Wasielewski, Michael R.; Stoddart, J. Fraser; Li, Hao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16915 - 16922
• a: 17.547 ± 0.0013 Å
• b: 27.825 ± 0.003 Å
• c: 18.3914 ± 0.0014 Å
• α: 90°
• β: 101.895 ± 0.006°
• γ: 90°
• Cell volume: 8786.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1952
• Residual factor for significantly intense reflections: 0.1616
• Weighted residual factors for significantly intense reflections: 0.3917
• Weighted residual factors for all reflections included in the refinement: 0.4184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.475
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No