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Table 3 Crystallographic data for N-(pyridin-2-yl)hydrazinecarbothioamide

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

  N-(pyridin-2-yl)hydrazinecarbothioamide
Formula C6H8N4S
Formula weight 168.22
Temperature/K 293
Crystal system Monoclinic
Space group C2/c
Lattice parameters  
a 15.5906 (7)
b 10.1719 (5)
c 11.1763 (6)
α/° 90.00
β/° 121.116 (3)
γ/° 90.00
V3 1517.39 (13)
Z 8
Dcalc/g/cm3 1.473
F 000 704
μMo-Kα Å 0.71073
Reflections collected 7055
Independent reflections 2200
Data/parameters/restrains 2200/100/0
Goodness of fit on F2 1.041
Absorption coefficient mm−1 0.36
Final R indices (I > 2.00σ(I)) R1 = 0.0602, wR2 = 0.1649
R indices (all data) R1 = 0.1385, wR2 = 0.1965
Maximum/minimum residual electron density (e. Å−3) 0.397/− 0.489