Abstract
In the title compound, C21H11N5S, the phenothiazine unit has a butterfly structure, and the central six-membered ring adopts a boat conformation. The dihedral angle between the benzene rings is 127.64 (6)°, which is smaller than those reported for similar compounds because of the steric repulsion between the phenothiazine and its tetracyano-1,3-butadiene substituent. The dicyanovinyl groups are almost orthogonal to one another, making a dihedral angle of 80.58 (6)°. In the crystal, the molecules are aligned along the b axis. Four kinds of weak C—H⋯N interactions are recognized, one of which connects the molecules into a one-dimensional array and the remaining three link these arrays.
Highlights
In the title compound, C21H11N5S, the phenothiazine unit has a butterfly structure, and the central six-membered ring adopts a boat conformation
The dihedral angle between the benzene rings is 127.64 (6), which is smaller than those reported for similar compounds because of the steric repulsion between the phenothiazine and its tetracyano-1,3-butadiene substituent
Tetracyano-1,3-butadienes, which are prepared by TCNE addition to acetylene compounds carrying an electron donating part, have been attracted interest from the viewpoint of applications in photonics and nonlinear optics (Faupel et al, 2007)
Summary
Key indicators: single-crystal X-ray study; T = 93 K; mean (C–C) = 0.003 Å; R factor =. 0.032; wR factor = 0.078; data-to-parameter ratio = 15.4. C21H11N5S, the phenothiazine unit has a butterfly structure, and the central six-membered ring adopts a boat conformation. The dihedral angle between the benzene rings is 127.64 (6) , which is smaller than those reported for similar compounds because of the steric repulsion between the phenothiazine and its tetracyano-1,3-butadiene substituent. The dicyanovinyl groups are almost orthogonal to one another, making a dihedral angle of 80.58 (6). The molecules are aligned along the b axis. C—H N interactions are recognized, one of which connects the molecules into a one-dimensional array and the remaining three link these arrays
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