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The whole crystal structure basically consists of a complex network of C-H⋯O contacts with no single, linear C-H⋯O contacts, only contacts that involve two (bifurcated), and mostly three or four neighbors. Again, no unusually short contacts are found. The many C-H⋯O contacts between the two stacks involve at least one equatorial hydrogen or oxygen atom. None of these C-H⋯O contacts is particularly short (all are > 2.4 Å).

This stacking involves axial hydrogen atoms on one mol­ecule and the axial oxygen atoms on the adjacent mol­ecule in the stack. The mol­ecules form two stacks parallel to the a axis with the molecules being one a translation distance from each other. calculated by direct summation up to a molecule-molecule separation of 15. The crystals are monoclinic, space group Pn, with a = 4.9472 (5), b = 9.9021 (10), c = 7.1002 (7) Å and β = 91.464 (3)° with Z = 2. scientific perspective to a discussion of crystal structure prediction and. The crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide, C 4H 8O 4S 2, has been determined to examine the inter­molecular C-H⋯O hydrogen bonds in a small mol­ecule with highly polarized hydrogen atoms.