Crystal structure of 5,5'-[oxybis(ethylthio)]- bis(1-methyl-1H-tetrazole), C8H14N8OS2

Wei-Qiu Kan, Jian-Fang Ma
2011 Zeitschrift für Kristallographie - New Crystal Structures  
Source of material Starting materials and solvents for synthesis were purchased commercially, except for 5,5 '-[oxybis(ethylthio)]bis(1-methyl-1H-tetrazole) (L), which was prepared according to reference [1] . A mixture of L (0.30 g, 1 mmol) and water (10 mL) was stirred and heated to 60 °C. When the mixture was cooled to room temperature, colorless crystals were obtained in 26 % yield. Experimental details All H atoms on C atoms were generated geometrically and refined as riding with d(C-H) =
more » ... .96 -0.97 Å, and U iso (H) = 1.2U eq (C) for CH 2 groups and U iso (H) = 1.5U eq (C) for CH 3 groups. Discussion Up to now, several chain-linked dithioether ligands containing Nheterocyclic units have been synthesized and investigated due to their diverse coordination modes and important properties of their metal complexes [2]. The asymmetric unit of the title crystal structure contains one 5,5'-[oxybis(ethylthio)]bis(1-methyl-1H-tetrazole) molecule. Because of the flexible nature of the linker, this molecule can adopt different conformations. Here, it adopts a trans-conforma-tion with the dihedral angle between the two 5-membered rings of 82.8°. In the crystal structure, there are intermolecular hydrogen bonds between C6 and N3, C3 and N7, as well as C8 and N8 (d(C6×××N3) =3.560 Å, d(C3×××N7) =3.397 Åand d(C8×××N8) = 3.362 Å, ÐC6-H6B-N3 =1 42.14°, ÐC3-H3B-N7 =1 32.68°a nd ÐC8-H8B-N8 =1 31.24°), which interlink molecules to form a3Dsupramolecular structure.
doi:10.1524/ncrs.2011.0133 fatcat:jovsyd2hfna2beyy36s2kkfp6a