Information card for entry 7208789
| Common name |
1-H-Tetrazole, 1-(Phenylmethyl) |
| Chemical name |
1-H-Tetrazole, 1-(Phenylmethyl) |
| Formula |
C8 H8 N4 |
| Calculated formula |
C8 H8 N4 |
| SMILES |
c1(ccccc1)Cn1cnnn1 |
| Title of publication |
The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole |
| Authors of publication |
Spencer, John; Patel, Hiren; Deadman, John J.; Palmer, Rex A.; Male, Louise; Coles, Simon J.; Uzoh, Ogaga G.; Price, Sarah L. |
| Journal of publication |
CrystEngComm |
| Year of publication |
2012 |
| Journal volume |
14 |
| Journal issue |
20 |
| Pages of publication |
6441 |
| a |
7.6843 ± 0.0005 Å |
| b |
5.5794 ± 0.0004 Å |
| c |
9.4459 ± 0.0007 Å |
| α |
90° |
| β |
100.949 ± 0.004° |
| γ |
90° |
| Cell volume |
397.61 ± 0.05 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.0694 |
| Residual factor for significantly intense reflections |
0.0447 |
| Weighted residual factors for significantly intense reflections |
0.0786 |
| Weighted residual factors for all reflections included in the refinement |
0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.081 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7208789.html
