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Paper | Regular issue | Vol 68, No. 12, 2006, pp.2499-2507
Published online, 24th October, 2006
DOI: 10.3987/COM-06-10866
Crystal Structure of Triphenyl Cyamelurate (2,5,8-Triphenoxy-1,3,4,6,7,9,9b-heptaazaphenalene)

Marcus R. Schwarz, Helmut Ehrenberg, Matthäus A. Kloc, and Edwin Kroke*

*Institute for Inorganic Chemistry, TU-Bergakademie Freiberg, Leipziger Strasse 29, D-09596, Germany


2,5,8-Triphenoxy-1,3,4,6,7,9,9b-heptaazaphenalene (triphenyl cyamelurate, C6N7(OPh)3) was synthesized under solvent free conditions from cyameluric chloride (C6N7Cl3) and phenol via nucleophilic substitution. Needle-shaped crystals were obtained via a vapor transport method. Single crystal XRD revealed that C6N7(OPh)3 crystallizes in the monoclinic space group P 21/c with the lattice parameters a = 14.463(17) Å, b = 4.697(3) Å, c = 31.60(4) Å and β = 99.76(9)°. All three phenyl rings are rotated and inclined differently with respect to the central heptazine units, which themselves form inclined stacks along the b axis. Intermolecular cohesion is provided via dipolar, aromatic and van-der-Waals interactions as well as some weak C-H···N and C-H···O hydrogen bridges.