Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
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 Pbea 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.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.
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