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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) July 28, 2010

The crystal structure of the potassium salt of o-nitrophenol hemihydrate

Abstract

The potassium salt of o-nitrophenol crystallizes in space group C2/c with 8 molecules of C6H4 · NO2 · OK · ½ H2O in the unit cell of dimensions a = 24.73 Å, b = 5.21 Å, c = 11.96 Å and β = 105.15°. The structure has been solved by the heavy-atom method and has been refined by Fourier and least-squares syntheses using the (h0l), (h1l) and (hk0) data.

The structure is made up of double layers. The forces between adjacent double layers are entirely van der Waals in character whilst a complex system of hydrogen bonds and electrostatic contacts operate within each double layer to hold the structure together. Each potassium ion is coordinated by seven oxygen atoms, six from three different residues and one from the water. The distances vary between 2.69 Å and 2.94 Å; no symmetry is apparent in the system. Pairs of residues are linked together through water molecules on diad axes by hydrogen bonds involving the phenolic oxygens in such a manner that the system of hydrogen bonds and electrostatic contacts about each water is roughly tetrahedral. The residue is strictly planar, giving rise to a short nonbonded intramolecular distance; the possible stereochemical implications of this are discussed.

Published Online: 2010-07-28
Published in Print: 1961-12
Downloaded on 28.3.2024 from https://www.degruyter.com/document/doi/10.1524/zkri.1961.116.3-6.468/html
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