The crystal structure of a cyclodecabis[1,2,3]selenadiazole |
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Authors: | Guillermo A. Morales Frank R. Fronczek |
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Affiliation: | (1) Department of Chemistry, Louisiana State University, 70803-1804 Baton Rouge, Louisiana |
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Abstract: | 4,5,6,10,11,12-hexahydrocyclodeca[1,2-d6,7-d]bis[1,2,3]selenadiazole, C10H12N4Se2, crystallizes in triclinic space group P witha=5.4625(3),b=7.2091(4),c=8.3122(6) , =65.313(5), =77.476(5), =77.442(5)°,V=287.35(4) 3,Z=1. The structure was refined toR=0.031 andRw=0.030 for 2018 observed reflections. The molecule lies on an inversion center. The cyclodecadiene ring adopts an elongated chair conformation. The near-zero torsion angle of the elongated chair lies at the ring-fusion bonds, with a magnitude of 2.9(3)°. The five atoms of the selenadiazole ring exhibit maximum deviation 0.005(2) from planarity, with the adjacent carbon atoms lying respectively 0.020(2) and 0.059(2) to the same side of this plane. The torsion angles about the bonds comprising the sides of the elongated chair vary in magnitude from 61.0(2)° to 55.7(2)°. The cyclodecadiene C=C bond lengths are 1.368(2) . The selenium-carbon bond length is 1.850(2) . The Se–N distance is quite long, 1.888(2) . |
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Keywords: | Selenadiazole Cyclodecadiene conformation |
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