Information card for entry 2217869
Chemical name |
3-(2-Fluorophenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4- <i>b</i>][1,3,4]thiadiazole |
Formula |
C16 H11 F N4 O S |
Calculated formula |
C16 H11 F N4 O S |
SMILES |
n1c(sc2nnc(n12)c1ccccc1F)COc1ccccc1 |
Title of publication |
3-(2-Fluorophenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
Authors of publication |
Holm, Melanie; Schollmeyer, Dieter; Laufer, Stefan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
4 |
Pages of publication |
o700 |
a |
10.8551 ± 0.0006 Å |
b |
12.1899 ± 0.0003 Å |
c |
11.6667 ± 0.0006 Å |
α |
90° |
β |
110.857 ± 0.005° |
γ |
90° |
Cell volume |
1442.61 ± 0.12 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 2 K |
Number of distinct elements |
6 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0493 |
Residual factor for significantly intense reflections |
0.0477 |
Weighted residual factors for significantly intense reflections |
0.1336 |
Weighted residual factors for all reflections included in the refinement |
0.1354 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.063 |
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/2217869.html