Information card for entry 4037843
| Formula |
C13 H9 Br N4 |
| Calculated formula |
C13 H9 Br N4 |
| SMILES |
Brc1ccc(n2nnc(n2)c2ccccc2)cc1 |
| Title of publication |
Bu<sub>4</sub>NI-Catalyzed, Radical-Induced Regioselective <i>N</i>-Alkylations and Arylations of Tetrazoles Using Organic Peroxides/Peresters. |
| Authors of publication |
Rajamanickam, Suresh; Sah, Chitranjan; Mir, Bilal Ahmad; Ghosh, Subhendu; Sethi, Garima; Yadav, Vinita; Venkataramani, Sugumar; Patel, Bhisma K. |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2020 |
| a |
11.253 ± 0.003 Å |
| b |
11.145 ± 0.003 Å |
| c |
10.015 ± 0.002 Å |
| α |
90° |
| β |
96.67 ± 0.005° |
| γ |
90° |
| Cell volume |
1247.5 ± 0.5 Å3 |
| Cell temperature |
273 ± 2 K |
| Ambient diffraction temperature |
273 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
9 |
| Hermann-Mauguin space group symbol |
C 1 c 1 |
| Hall space group symbol |
C -2yc |
| Residual factor for all reflections |
0.047 |
| Residual factor for significantly intense reflections |
0.0376 |
| Weighted residual factors for significantly intense reflections |
0.0782 |
| Weighted residual factors for all reflections included in the refinement |
0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.997 |
| 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/4037843.html
