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Difluorobromomethyl-triphenylphosphonium bromide [(C 6 H 5 ) 3 PCF 2 Br] +  Br -  (1) has been prepared by the reaction of triphenylphosphine with dibromodifluoro-methane in acetonitrile or methylene chloride. The colorless crystals are monoclinic, space group P 2 1 /n, Z=4, a = 1067.1(2), b = 1488,5(2), c = 1178,2(2) pm, β = 95,67(3)°. The lattice contains Br -  anions and [(C 6 H 5 ) 3 PCF 2 Br] +  cations with a Br-Br distance of 322,33(11) pm.. For the title compound the results of AM 1, PM 3 ,and MNDO calculations are in good agreement with corresponding values determined by the X-ray analysis only in the case of PM 3.

zeitschrift für naturforschung b

Synthese und Kristallstruktur des Bromdifluormethyl-triphenyl- phosphoniumbromids, [(C 6 H 5 ) 3 PCF 2 Br] +  Br -  / Synthesis and Crystal Structure of Bromodifluoromethyl-triphenylphosphonium Bromide, [(C 6 H 5 ) 3 PCF 2 Br] +  Br -