The crystal and molecular structure of dipyrrolidylthiuram disulfide

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Abstract
The crystal structure of dipyrrolidylthiuram disulfide [a fungicide] was determined by single-crystal X-ray diffraction techniques at 295.degree. K. Crystals are monoclinic, space group C2/c, unit cell a 13.835(3), b 10.422(2), c9.427(3) .ANG., .BETA. 97.08(2).degree. and Z 4. Automatic diffractometry has provided significant Bragg intensities for 1402 independent reflections, and the structure was refined by least-squares methods to R 0.037. The structure consists of discrete C4H8NC(S)S2C(S)NC4H8 molecules. Half of each molecule is crystallographically unique with distances S-S 2.002(1), and C-S 1.804(2) and 1.645(2) .ANG.. The dihedral angle between planar C2NC(S)S portions is 87.9.degree.. The relevance of the derived structural parameters to the question of why the tris(pyrrolidine-1-carbodithioato)iron(III) complex is, uniquely, high spin is discussed.

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