Single crystals of 2,4,6,6‐tetrachloro‐2,4‐bis(piperid‐yl)cyclotri(phosphazene) (1a) and of 2,4,6‐trichloro‐2,4,6‐tris(piperidyl)cyclotri(phosphazene) (2a) were grown from petroleum ether solution. The structures of both compounds were determined by single‐crystal X‐ray diffraction analyses. Compound 1a crystallizes in the monoclinic space group P 21/n with Z = 4 and unit cell dimensions a = 9.3994(4), b = 19.204(3), c = 11.5664(4) Å, and β = 108.718(4)°. Compound 2a crystallizes in the triclinic space group P 1 with Z = 4 and unit cell dimensions a = 12.8289(2), b = 13.8856(2), c = 14.63810(10) Å, and α = 100.7621(5), β = 91.0094(2), γ = 113.9757(6)°. The experimentally obtained structural parameters for the covalent molecules 1a and 2a compare well with those calculated at the semiempirical PM3 level of theory. These results give credence to the PM3 calculated structures of 2,4,6,6‐tetraazido‐2,4‐bis(piperidyl)cy‐clotri(phosphazene) (1b) and 2,4,6‐triazido‐2,4,6‐tris(piperidyl)cyclotri(phosphazene) (2b) for which presently there are no experimental data available.
© 1997 John Wiley & Sons, Inc. Heteroatom Chem 8: 267–271, 1997.
