Information card for entry 4030642
| Formula |
C20 H16 N2 |
| Calculated formula |
C20 H16 N2 |
| SMILES |
N#CC(=C1c2c(cccc2)CCC1C1C=CC=CC=C1)C#N |
| Title of publication |
Substituted 5,6,11,12-tetradehydrodibenzo[a,e]cyclooctenes: syntheses, properties, and DFT studies of substituted Sondheimer-Wong diynes. |
| Authors of publication |
Xu, Feng; Peng, Lifen; Shinohara, Kenta; Morita, Takamoto; Yoshida, Suguru; Hosoya, Takamitsu; Orita, Akihiro; Otera, Junzo |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2014 |
| Journal volume |
79 |
| Journal issue |
23 |
| Pages of publication |
11592 - 11608 |
| a |
10.8173 ± 0.0005 Å |
| b |
10.915 ± 0.0006 Å |
| c |
14.5641 ± 0.0007 Å |
| α |
73.997 ± 0.002° |
| β |
72.905 ± 0.002° |
| γ |
74.292 ± 0.002° |
| Cell volume |
1545.89 ± 0.14 Å3 |
| Cell temperature |
122 ± 2 K |
| Ambient diffraction temperature |
122 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0761 |
| Residual factor for significantly intense reflections |
0.0514 |
| Weighted residual factors for significantly intense reflections |
0.1207 |
| Weighted residual factors for all reflections included in the refinement |
0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.063 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4030642.html
