Information card for entry 4032291
| Formula |
C40 H30 Br4 O2 |
| Calculated formula |
C40 H30 Br4 O2 |
| SMILES |
c12[C@@H](C=C[C@@H](c1c(c1[C@H](C=C[C@H](c1c2OC)c1ccc(Br)cc1)c1ccc(Br)cc1)OC)c1ccc(Br)cc1)c1ccc(Br)cc1 |
| Title of publication |
Synthesis of Partially Hydrogenated Cycloparaphenylenes with Bent and Fused Structures Bearing Armchair Carbon Nanotube-like Connections. |
| Authors of publication |
Huang, Changfeng; Li, Shuangjiang; Thakellapalli, Haresh; Farajidizaji, Behzad; Huang, Yiwei; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K. |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2017 |
| Journal volume |
82 |
| Journal issue |
2 |
| Pages of publication |
1166 - 1174 |
| a |
9.5245 ± 0.0005 Å |
| b |
9.7842 ± 0.0005 Å |
| c |
10.2374 ± 0.0005 Å |
| α |
113.522 ± 0.0014° |
| β |
102.024 ± 0.0015° |
| γ |
94.4772 ± 0.0016° |
| Cell volume |
841.62 ± 0.08 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 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 |
0.0797 |
| Residual factor for significantly intense reflections |
0.0471 |
| Weighted residual factors for significantly intense reflections |
0.0927 |
| Weighted residual factors for all reflections included in the refinement |
0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.021 |
| 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/4032291.html
