Information card for entry 4134341

Structure parameters

• Formula: C40 H40 F18 N12 P3
• Calculated formula: C40 H40 F18 N12 P3
• Title of publication: TetrazineBox: A Structurally Transformative ToolBox.
• Authors of publication: Guo, Qing-Hui; Zhou, Jiawang; Mao, Haochuan; Qiu, Yunyan; Nguyen, Minh T.; Feng, Yuanning; Liang, Jiaqi; Shen, Dengke; Li, Penghao; Liu, Zhichang; Wasielewski, Michael R.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 16.1323 ± 0.0005 Å
• b: 11.4829 ± 0.0004 Å
• c: 30.2137 ± 0.0009 Å
• α: 90°
• β: 101.49 ± 0.002°
• γ: 90°
• Cell volume: 5484.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No