The x-ray structure determination and semiempirical PM3 calculations of 2,4,4,6,6-pentachloro-2-(piperidyl)cyclotri(phosphazene)

The structure of 2,4,4,6,6-pentachloro-2-(piperidyl)-cyclotri(phosphazene) ( 1 ) was determined by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic space group P_bea with Z = 8 and unit cell dimensions a = 8.316(2), b = 17.261(3), and c = 22.007(4) Å. The experimentally obtained structural parameters for compound 1 compare well with those calculated at the semiempirical PM3 level of theory. These results give credence to the PM3-calculated structure of 2,4,4,6,6-pentaazido-2-(piperidyl)cyclotri(phosphazene) ( 2 ) for which presently there are no experimental data available.

1 Non-SI units employed: 1 kcal≈︁4.184 kJ, 1 Å = 10⁻¹⁰ m since these units are still used in computational chemistry, we employed them throughout this article.

© 1997 John Wiley & Sons, Inc. Heteroatom Chem 8: 283–286, 1997.