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Information card for entry 4119141
Preview
Coordinates | 4119141.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C84 H66 F24 N6 P4 |
---|---|
Calculated formula | C84 H66 F24 N6 P4 |
SMILES | c1cc2cc[n+]1Cc1ccc(C[n+]3ccc(c4ccc(c5cc[n+](cc5)Cc5ccc(C[n+]6ccc(c7ccc2cc7)cc6)cc5)cc4)cc3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.c12c3cccc1ccc1c2c(ccc1)cc3.c12c3cccc2ccc2c1c(ccc2)cc3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC |
Title of publication | ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger |
Authors of publication | Jonathan C. Barnes; Michal Juríček; Nathan L. Strutt; Marco Frasconi; Srinivasan Sampath; Marc A. Giesener; Psaras L. McGrier; Carson J. Bruns; Charlotte L. Stern; Amy A. Sarjeant; J. Fraser Stoddart |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 183 - 192 |
a | 9.9257 ± 0.0003 Å |
b | 10.7247 ± 0.0004 Å |
c | 18.0555 ± 0.0006 Å |
α | 97.803 ± 0.001° |
β | 91.899 ± 0.001° |
γ | 103.705 ± 0.001° |
Cell volume | 1845.74 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.01 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 | 0.0346 |
Residual factor for significantly intense reflections | 0.0325 |
Weighted residual factors for significantly intense reflections | 0.0895 |
Weighted residual factors for all reflections included in the refinement | 0.0929 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 1.54184 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/4119141.html
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Users of the data should acknowledge the original authors of the
structural data.