Brett, W.a.; Rademacher, P.; Boese, R.:

Structure of 1,3,6,8-tetrahydrodithieno[3,4-a:3',4'-c]benzene.

In: Acta Crystallographica, Section C: Crystal Structure Communications (Acta Crystallogr.Sect.C Cryst.Struct.Commun.), Jg. C49 (1993) ; Nr. 9, S. 1566-1568
ISSN: 0108-2701
Zeitschriftenaufsatz / Fach: Chemie
Abstract:
The title compd. is tetragonal, space group I41/a, with a 22.386(4), c 13.883(7) .ANG.; Z = 16 (2 mols./Z); dc = 1.482; T = 120 K; final R = 0.042 for 1567 reflections. At. coordinates are given. The central ring has an almost unchanged benzene geometry and for the annelated 2,5-dihydrothiophene rings typical values of C-S and C-C single and C:C double bonds were obsd. While the C skeleton of the mol. is planar, the S atoms show deviations of 0.142 [S(1)], 0.082 [S(4)], 0.072 [S(21)] and 0.289 .ANG. [S(24)] from the mean plane. The crystal structure is stabilized by intermol. S...H hydrogen bonds with S...H distances of 2.90 +- 0.06 .ANG. (mean value) and C-H...S angles of 146 +- 10 Deg (mean value); S...S distances of 3.64 .ANG. were obsd. also.