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Information card for entry 4134346
Preview
Coordinates | 4134346.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4134346.html
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Users of the data should acknowledge the original authors of the
structural data.