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Information card for entry 4119139
Preview
| Coordinates | 4119139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H66 F24 N6 P4 |
|---|---|
| Calculated formula | C80 H66 F24 N6 P4 |
| 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 | 11.1737 ± 0.0003 Å |
| b | 18.9646 ± 0.0005 Å |
| c | 33.8761 ± 0.0008 Å |
| α | 90° |
| β | 90.818 ± 0.001° |
| γ | 90° |
| Cell volume | 7177.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119139.cif |
| 178962 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119139.cif |
| 103208 | 2014-02-27 | cif/ Adding structures of 4119139 via cif-deposit CGI script. |
4119139.cif |
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Users of the data should acknowledge the original authors of the
structural data.