The crystal structure of triphenylphosphine oxide has been determined from three-dimensional X-ray diffraction data, by the symbolic-addition phase-determination procedure. The compound crystallises in the orthorhombic space group, Pbca, with a= 29·120, b= 9·143, c= 11·252 Å, and Z= 8. The structure was refined by the full-matrix least-squares method to R 7·8%. Some bond lengths in the crystal are: P–O 1·46 and P–C (mean) 1·76 Å.
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Bandoli et al. (1970) studied this question.