Information card for entry 1502354
| Formula |
C18 H6 Br2 F6 O6 S2 |
| Calculated formula |
C18 H6 Br2 F6 O6 S2 |
| SMILES |
FC(F)(F)S(=O)(=O)Oc1c2c3c4c(c(Br)c(Br)c3ccc2)cccc4c1OS(=O)(=O)C(F)(F)F |
| Title of publication |
Saddle Shaped Hexaaryl[a,c,fg,j,l,op]tetracenes from 4,5,9,10-Tetrafunctionalized Pyrenes |
| Authors of publication |
Zöphel, Lukas; Enkelmann, Volker; Rieger, Ralph; Müllen, Klaus |
| Journal of publication |
Organic Letters |
| Year of publication |
2011 |
| Journal volume |
13 |
| Journal issue |
17 |
| Pages of publication |
4506 - 4509 |
| a |
10.9121 ± 0.0002 Å |
| b |
13.4556 ± 0.0003 Å |
| c |
21.4689 ± 0.0005 Å |
| α |
101.749 ± 0.0009° |
| β |
92.3718 ± 0.0012° |
| γ |
92.6724 ± 0.0011° |
| Cell volume |
3078.67 ± 0.11 Å3 |
| Cell temperature |
120 K |
| Ambient diffraction temperature |
120 K |
| Number of distinct elements |
6 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.072 |
| Residual factor for significantly intense reflections |
0.0501 |
| Weighted residual factors for all reflections |
0.0612 |
| Weighted residual factors for significantly intense reflections |
0.0584 |
| Weighted residual factors for all reflections included in the refinement |
0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.0832 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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