J. Bart, I. W. Bassi, M. Calcaterra
Jul 15, 1982
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Journal
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry
Abstract
Crystals of benzyl(diethylamino)diphenylphosphonium chloride, C23H27NP+.C1 -, M r = 383.91, are monoclinic, space group P2Jc with a = 12.515 (5), b = 10.327 (4), c = 16.052 (7) A,/3= 94.83 (4) °, V= 2067 (1) ./k3; Z = 4, D O = 1.21, D c = 1.23 g cm -3. The molecular and crystal structures of the compound were determined by direct and Fourier methods and refined by least-squares techniques to R = 0.082 for 956 independent observed reflexions. The structure consists of chloride and benzyl(diethylamino)diphenylphosphonium ions, the latter with tetrahedral coordination around the P atoms. The most significant average bond distances are: P--C(sp 3) 1.76 (1), P-C(sp 2) 1.80 (1) and P--N 1.63 (1)A. In addition to the basic system of tr bonding, pn(N)-dz(P) bonding occurs. Delocalization of the lone electron pair on the N atom is enhanced by the positive charge on P. The P-C (sp 2) and P--N bonds are in a slightly distorted staggered conformation (gauche -, gauche +, and trans) with respect to the C(sp2)-CH2 bond of the benzyl residue. The diethylamino group shows disorder. The interionic distances conform to accepted van der Waals values.