Information card for entry 4029374
| Formula |
C51 H32 Cl2 N2 |
| Calculated formula |
C51 H32 Cl2 N2 |
| SMILES |
c1ccc(cc1)c1c2c3cccc4ccc5cccc(c5c34)c2c(c2ccccc2)c2cc3c(c4ccccc4)nnc(c4ccccc4)c3cc12.ClCCl |
| Title of publication |
[4 + 2] Cycloaddition Reaction To Approach Diazatwistpentacenes: Synthesis, Structures, Physical Properties, and Self-assembly. |
| Authors of publication |
Li, Junbo; Li, Peizhou; Wu, Jiansheng; Gao, Junkuo; Xiong, Wei-Wei; Zhang, Guodong; Zhao, Yanli; Zhang, Qichun |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2014 |
| Journal volume |
79 |
| Journal issue |
10 |
| Pages of publication |
4438 - 4445 |
| a |
10.9885 ± 0.0004 Å |
| b |
11.6518 ± 0.0004 Å |
| c |
15.3264 ± 0.0006 Å |
| α |
85.393 ± 0.003° |
| β |
89.268 ± 0.003° |
| γ |
73.761 ± 0.003° |
| Cell volume |
1877.85 ± 0.12 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0912 |
| Residual factor for significantly intense reflections |
0.0798 |
| Weighted residual factors for significantly intense reflections |
0.2375 |
| Weighted residual factors for all reflections included in the refinement |
0.2585 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.037 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4029374.html
