Information card for entry 7220432
| Chemical name |
6,13-Dichloropentacene |
| Formula |
C22 H12 Cl2 |
| Calculated formula |
C22 H12 Cl2 |
| SMILES |
c1(c2c(cc3c(c2)cccc3)c(c2c1cc1c(c2)cccc1)Cl)Cl |
| Title of publication |
A polymorph of the 6,13-dichloropentacene organic semiconductor: crystal structure, semiconductor measurements and band structure calculations |
| Authors of publication |
Hatcher, Peggy V.; Reibenspies, Joseph H.; Haddon, Robert C.; Li, Dawen; Lopez, Nereo; Chi, Xiaoliu |
| Journal of publication |
CrystEngComm |
| Year of publication |
2015 |
| Journal volume |
17 |
| Journal issue |
22 |
| Pages of publication |
4172 |
| a |
8.6812 ± 0.0009 Å |
| b |
4.9972 ± 0.0006 Å |
| c |
17.5379 ± 0.0018 Å |
| α |
90° |
| β |
97.339 ± 0.006° |
| γ |
90° |
| Cell volume |
754.59 ± 0.14 Å3 |
| Cell temperature |
110 ± 2 K |
| Ambient diffraction temperature |
110 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
14 |
| Hermann-Mauguin space group symbol |
P 1 21/c 1 |
| Hall space group symbol |
-P 2ybc |
| Residual factor for all reflections |
0.0631 |
| Residual factor for significantly intense reflections |
0.061 |
| Weighted residual factors for significantly intense reflections |
0.1502 |
| Weighted residual factors for all reflections included in the refinement |
0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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