Abstract
The crystal and molecular structure of 3,5-diamino-1,2,4-dithiazolium bromide has been refined from three-dimensional counter data (856 reflections) by least-squares methods, anisotropically for the nonhydrogen and isotropically for the hydrogen atoms, to a finalR=0.036:a=9.948(1),b=12.731(1),c=5.098(1) Å, B=98.70(1)° at 18°C,Z=4,P21/n. The S-S (2.075 Å) distance is intermediate between those of the thiouret hydrochloride and hydroiodide. The C-N(terminal) and C-N(bridging) distances are close to their average value (1.322 Å) within their standard deviations. Thev(NH2) and δ(NH2) frequencies of the thiouret hydrohalides are close to those of dithiobiuret while thev(NH) and δ(NH) bands are, as expected, absent. Thev(CN) andv(CS) bands are shifted to higher and lower frequencies, respectively, while a newv(SS) broad band is observed in the 430–410 cm−1 region.
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Peyronel, G., Pignedoli, A. & Malavasi, W. Refinement of the crystal and molecular structure of 3,5-diamino-1,2,4-dithiazolium bromide. Comparative investigation on the thiouret hydrohalides. Journal of Crystallographic and Spectroscopic Research 12, 481–488 (1982). https://doi.org/10.1007/BF01160901
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DOI: https://doi.org/10.1007/BF01160901