Structure of bromobutyl triphenylphosphonium bromide

Abstract

The ionic phosphorus complex [Ph3P(CH2)4Br]Br (1), in whose phosphonium cations the phosphorus atoms have a distorted tetragonal coordination, has been structurally characterized. According to the X-ray diffraction data, 1 C22H24POBr, M 415.3; monoclinic syngony, symmetry group P21/c; cell pa-rameters: a = 11.3909(5), b = 10.2409(4), c = 17.4715(6) Å; a = 90.00°, β = 104.269(4)°, g = 90.00°; V = 1975.22(13) Å3, Z = 8, scalc = 1.397 g/cm3, m = 2.169 mm-1, F(000) = 856.0, 2θ data acquisition range, deg: 4.64-62.26, crystal size 0.6×0.25×0.16 mm; reflection index ranges –10 ≤ h ≤ 16, –14 ≤ k ≤ 14, –24 ≤ l ≤ 23; total reflections 15820; independent reflections 5608; Rint = 0.0265; GOOF 1.013; R1 = 0.0459, wR2 = 0.0993; residual electron density 0.80/–0.74 e/Å3]. In organyltriphenylphosphoni-um cations 1, the phosphorus atoms have a tetragonal coordination, the CPC angles in which vary in the range of 106.65(11)°-111.25(13)°, the P-C distances are 1.794(3)-1.802(3) Å, which is slightly lower than the sum of the covalent radii of the partner atoms (1.83 Å). Complete tables of atomic co-ordinates, bond lengths and bond angles for the structure have been deposited with the Cambridge Crystallographic Data Centre (No. 2467698 (1); deposit@ccdc.cam.ac.uk; http://www.ccdc.cam.ac.uk).