Crystal and molecular structure of phenylboronic acid, C6H5B(OH)2

Abstract

Crystals of phenylboronic acid are orthorhombic, a = 17.9049(7), b = 115.3264(5), c = 9.8113(2) Å, Z = 16, space group Iba2. The structure was solved by direct methods and was refined by full-matrix least-squares procedures to a final R of 0.031 and Rw of 0.041 for 1409 reflections with I ≥ 3σ(I). The asymmetric unit consists of two independent molecules linked by a pair of O—H … O hydrogen bonds. Each dimeric unit is also hydrogen bonded to four other such units (at [Formula: see text]) to form an infinite array of layers which stack along the c axis. Mean bond lengths corrected for libration (rms deviations from the mean in parentheses) are: O—B, 1.371(7), B—C, 1.565(3), and C—C(phenyl), 1.394(11) Å.