Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Table 1

Crystal data and structure refinement.

Crystal parameter	Value
Empirical formula	C9H20N2S
Formula weight	188.34
Temperature	296 K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P21/c
Unit cell dimensions		11.5131(4) Å
		9.2355(3) Å
		11.3093(5) Å
		99.569(2)
Volume	1185.78(8) Å^3
Mu	0.232 mm^−1
, density	4, 1.055 g cm^−3
(0, 0, 0)	416.0
(, , ) min	(−13, −9, −13)
(, , ) max	(13, 11, 13)
Correction method	Multiscan
Theta (max)	25.250
(reflection)	0.0716 (1637)
	0.2021 (2145)
Data completeness	1.000
Goodness of fit	1.053