Z. Kristallogr. NCS 2017; 232(2): 325–326 Open Access Nasry Jassim Hussien, Siti Fairus M. Yusoff*, Gamal A. El-Hiti*, Yang Farina, Mohamad J. Al-Jeboori and Emad Yousif Crystal structure of 1-(4,4-dimethyl-2,6-dithioxo- 1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl) thiourea, C 11 H 20 N 6 OS 3 DOI 10.1515/ncrs-2016-0265 Received September 1, 2016; accepted January 13, 2017; available online February 10, 2017 Abstract C 11 H 20 N 6 OS 3 , monoclinic, P2 1 /c (no. 14), a = 10.0196(17) Å, b = 13.416(2) Å, c = 23.441(5) Å, β = 100.658(5)°, V = 1752.7(5) Å 3 , Z = 4, R gt (F) = 0.0558, wR ref (F 2 ) = 0.1462, T = 303(2) K. CCDC no.: 1498823 *Corresponding author: Siti Fairus M. Yusoff, School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia, e-mail: sitifairus@ukm.edu.my; and Gamal A. El-Hiti, Cornea Research Chair, Department of Optometry, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi Arabia, e-mail: gelhiti@ksu.edu.sa Nasry Jassim Hussien: School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia; and Department of Chemistry, College of Education for Pure Science, Diyala University, Diyala, Iraq Yang Farina: School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia Mohamad J. Al-Jeboori: Department of Chemistry, College of Education (Ibn Al-Haitham) for Pure Science, Baghdad University, Baghdad, Iraq Emad Yousif: Department of Chemistry, College of Science, Al-Nahrain University, Baghdad 64021, Iraq The crystal structure is shown in the figure. Tables 1 and 2 contain details on crystal structure and measurement condi- tions and a list of the atoms including atomic coordinates and displacement parameters. Table 1: Data collection and handling. Crystal: Colourless block Size: 0.60 × 0.39 × 0.16 mm Wavelength: Mo Kα radiation (0.71073 Å) µ: 4.3 cm −1 Diffractometer, scan mode: Bruker SMART, ω-scans 2θ max , completeness: 52°, >99% N(hkl) measured , N(hkl) unique , R int : 49159, 3452, 0.119 Criterion for I obs , N(hkl) gt : I obs > 2 σ(I obs ), 2162 N(param) refined : 210 Programs: Bruker programs [9], SHELX [10], PLATON [11] Source of material A mixture of diethylcarbanoyl chloride (1.36 g, 0.01 mol) and ammonium thiocyanate (0.76 g, 0.01 mol) in acetone (40 mL) was heated under reflux for 3 h [1]. The mixture was cooled to room temperature and filtered off. A solution of thiosemi- carbazide (0.91 g, 0.01 mol) in acetone (20 mL) was added to the filtrate and the mixture was heated under reflux for 2 h. The solid obtained on cooling was filtered off to give title compound in 83% yield (Mp.: 220–221 °C) as colourless crystals. Experimental details Carbon-bound H atoms were placed in calculated positions (C—H 0.95 Å) and were included in the refinement in the riding model approximation, with U iso (H) set to 1.2U eq (C). The H atoms of the methyl group were allowed to rotate with a fixed angle around the C—C bond to best fit the exper- imental electron density (HFIX 137 in the SHELX [10]), with U iso (H) set to 1.5U eq (C). © 2017 Nasry Jassim Hussien et al., published by De Gruyter. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.