Information card for entry 4134345

Structure parameters

• Formula: C68 H56 F24 N16 P4
• Calculated formula: C68 H56 F24 N16 P4
• SMILES: c1c2cc[n+](c1)Cc1ccc(C[n+]3ccc(c4nnc(c5cc[n+](cc5)Cc5ccc(C[n+]6ccc(c7nnc2nn7)cc6)cc5)nn4)cc3)cc1.c12c3c(ccc1)cccc3c1c3c(ccc1)cccc23.C(#N)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.8276 ± 0.0008 Å
• b: 13.2652 ± 0.0009 Å
• c: 13.6121 ± 0.001 Å
• α: 81.996 ± 0.003°
• β: 89.523 ± 0.003°
• γ: 67.586 ± 0.003°
• Cell volume: 1787.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No