Information card for entry 4037402
| Formula |
C25 H21 Br N4 |
| Calculated formula |
C25 H21 Br N4 |
| SMILES |
[Br-].n1(nc[n+](c1)c1c([nH]cc1c1ccccc1)c1ccccc1)Cc1ccccc1 |
| Title of publication |
Synthesis, Transformations of Pyrrole- and 1,2,4-Triazole-Containing Ensembles, and Generation of Pyrrole-Substituted Triazole NHC. |
| Authors of publication |
Funt, Liya D.; Tomashenko, Olesya A.; Khlebnikov, Alexander F.; Novikov, Mikhail S.; Ivanov, Alexander Yu |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2016 |
| Journal volume |
81 |
| Journal issue |
22 |
| Pages of publication |
11210 - 11221 |
| a |
9.1541 ± 0.0003 Å |
| b |
10.3631 ± 0.0003 Å |
| c |
11.9229 ± 0.0004 Å |
| α |
84.026 ± 0.003° |
| β |
76.615 ± 0.003° |
| γ |
78.823 ± 0.003° |
| Cell volume |
1077.39 ± 0.06 Å3 |
| Cell temperature |
67 ± 40 K |
| Ambient diffraction temperature |
67 ± 40 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 |
0.0327 |
| Residual factor for significantly intense reflections |
0.0282 |
| Weighted residual factors for significantly intense reflections |
0.065 |
| Weighted residual factors for all reflections included in the refinement |
0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
| 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/4037402.html
