Crystal Structure of Pinacol Hexahydrate

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Abstract
The crystal structure of pinacol hexahydrate, C6H14O2·6H2O, has been determined at room temperature from diffractometer data with CuKα radiation. The structure is tetragonal space group P42 / mnm, with two formula units per unit cell of dimensions a = b = 6.398(3) Å, c = 15.926(8) Å. The intensity data were measured with CuKα radiation on a Picker FACS I diffractometer. The parameters were refined anisotropically by least squares to a final R = 0.06 for 294 observed reflections. The hydrogen-bonded water and pinacol molecules form a framework structure which is isostructural with that of piperazine hexahydrate. The water molecules form puckered layers consisting of edge-sharing pentagons. These layers are linked into a three-dimensional framework through the hydroxyls of the pinacol molecules. The pinacol molecules are in voids within this framework structure with twofold orientational disorder. Although this is not a clathrate hydrate, there is a marked structural similarity to that series of compounds.

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