The title molecule, also called 4-chloro-N,N-bis(trifluoromethanesulfonyl)aniline, C8H4ClF6NO4S2, has non-crystallographic twofold symmetry with the pseudo-axis aligned along the Cl—C⋯C—N backbone of the molecule: the SO2CF3 residues lie to either side of the benzene ring. In the crystal, the presence of C—H⋯O contacts lead to the formation of a sequence of 12-membered {⋯HC2NSO}2 synthons within a supramolecular chain aligned along [101].
Two independent but virtually identical molecules comprise the asymmetric unit of the title compound, C16H14ClN3. The molecules have a slightly curved shape owing to puckering in the six-membered C4N2 ring; the respective dihedral angles formed between the benzene rings are 12.64 (7) and 11.72 (7)°. In the crystal, layers sustained by a combination of N—H⋯N hydrogen bonding as well as C—H⋯N and C—H⋯π contacts are formed; these stack along [011] and are connected by further C—H⋯π contacts.
In the title compound, C8H8N4O3S·H2O, strong hydrogen bonding results in the formation of a number of chains and dimers, which combine to give a three‐dimensional hydrogen‐bonded framework.
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