Information card for entry 4134346

Structure parameters

• Formula: C54 H53 F24 N19 P4
• Calculated formula: C54 H53 F24 N19 P4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12ccc(c3nnc(nn3)c3cc[n+](Cc4ccc(cc4)C[n+]4ccc(c5nnc(nn5)c5cc[n+](cc5)Cc5ccc(C2)cc5)cc4)cc3)cc1.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 17.462 ± 0.0007 Å
• b: 20.4049 ± 0.0007 Å
• c: 19.1126 ± 0.0007 Å
• α: 90°
• β: 90.954 ± 0.002°
• γ: 90°
• Cell volume: 6809.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.05 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No