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Information card for entry 4134345
Preview
Coordinates | 4134345.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4134345.html
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.