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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