Information card for entry 4134342

Structure parameters

• Formula: C68 H58 F24 N12 P4
• Calculated formula: C68 H58 F24 N12 P4
• SMILES: C1[n+]2ccc(c3ccc(c4cc[n+](cc4)Cc4ccc(C[n+]5ccc(cc5)c5ccc(c6cc[n+](cc6)Cc6ccc1cc6)nn5)cc4)nn3)cc2.C(#N)C.C(#N)C.c12c3c(ccc2)ccc2c3c(cc1)ccc2.[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: 10.4268 ± 0.0005 Å
• b: 11.1641 ± 0.0005 Å
• c: 17.3653 ± 0.0008 Å
• α: 74.541 ± 0.003°
• β: 80.014 ± 0.003°
• γ: 63.639 ± 0.002°
• Cell volume: 1742.14 ± 0.14 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 101.92 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: 0.0761
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No