TY - JOUR
T1 - Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C6H3(CN2S2)3]
AU - Cordes, A. W.
AU - Haddon, R. C.
AU - Hicks, R. G.
AU - Oakley, R. T.
AU - Palstra, T. T.M.
AU - Schneemeyer, L. F.
AU - Waszczak, J. V.
PY - 1992/6/1
Y1 - 1992/6/1
N2 - The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4′,4″-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C6H3(CN2S2)3] are described. The crystals belong to the monoclinic space group P21/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and β = 99.80 (2) Å3. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 Å) and short (mean 3.117 Å) interradical S···S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S···S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10-7 S cm-1. Extended Hückel band structure calculations reveal a band gap of 0.8 eV.
AB - The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4′,4″-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C6H3(CN2S2)3] are described. The crystals belong to the monoclinic space group P21/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and β = 99.80 (2) Å3. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 Å) and short (mean 3.117 Å) interradical S···S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S···S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10-7 S cm-1. Extended Hückel band structure calculations reveal a band gap of 0.8 eV.
UR - http://www.scopus.com/inward/record.url?scp=0000243843&partnerID=8YFLogxK
U2 - 10.1021/ja00039a008
DO - 10.1021/ja00039a008
M3 - Article
AN - SCOPUS:0000243843
SN - 0002-7863
VL - 114
SP - 5000
EP - 5004
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 13
ER -