Information card for entry 2240446
Chemical name |
5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine |
Formula |
C16 H13 N5 |
Calculated formula |
C16 H13 N5 |
SMILES |
n1nnn2c1NC(=CC2c1ccccc1)c1ccccc1 |
Title of publication |
Crystal structure of 5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine |
Authors of publication |
Price, Ivy K.; Rougeot, Celine; Hein, Jason E. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
3 |
Pages of publication |
o192 |
a |
12.6931 ± 0.0008 Å |
b |
10.9284 ± 0.0006 Å |
c |
18.8915 ± 0.0012 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2620.5 ± 0.3 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
3 |
Space group number |
60 |
Hermann-Mauguin space group symbol |
P b c n |
Hall space group symbol |
-P 2n 2ab |
Residual factor for all reflections |
0.041 |
Residual factor for significantly intense reflections |
0.0349 |
Weighted residual factors for significantly intense reflections |
0.0883 |
Weighted residual factors for all reflections included in the refinement |
0.0927 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.059 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2240446.html