Information card for entry 4038433
| Formula |
C28 H20 B2 N2 S |
| Calculated formula |
C28 H20 B2 N2 S |
| SMILES |
B1(Nc2ccccc2c2c1c1B(Nc3c(c1s2)cccc3)c1ccccc1)c1ccccc1 |
| Title of publication |
Synthesis, Structures, and Properties of BN-Dinaphthothiophenes: Influence of B and N Placement on Photophysical Properties and Aromaticity. |
| Authors of publication |
Zhang, Qian; Sun, Zhe; Zhang, Lei; Li, Mengyuan; Zi, Lingjian; Liu, Zongyu; Zhen, Bin; Sun, Wenfang; Liu, Xuguang |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2020 |
| a |
7.6953 ± 0.0011 Å |
| b |
11.0541 ± 0.0016 Å |
| c |
13.701 ± 0.0017 Å |
| α |
77.15 ± 0.011° |
| β |
81.52 ± 0.011° |
| γ |
80.98 ± 0.012° |
| Cell volume |
1114.5 ± 0.3 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1396 |
| Residual factor for significantly intense reflections |
0.066 |
| Weighted residual factors for significantly intense reflections |
0.1363 |
| Weighted residual factors for all reflections included in the refinement |
0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.912 |
| 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/4038433.html
