Crystal structure determination of 1-pentanol from low-temperature powder diffraction data by Patterson search methods

Author:

Ramírez-Cardona M.,Ventolà L.,Calvet T.,Cuevas-Diarte M. A.,Rius J.,Amigó J. M.,Reventós M. M.

Abstract

In the course of our research on normal alkanols, the crystal structure of 1-pentanol has been solved by applying Patterson-search methods to laboratory powder X-ray diffraction data recorded on a curved position-sensitive detector (CPS120) at 183 K. The crystal structure was refined with the rigid-body Rietveld least-squares method. The cell is monoclinic, space group P21c, Z=4, and the cell parameters are a=15.592(9) Å, b=4.349(1) Å, c=9.157(1) Å, β=104.7(7)°, V=600.6(3) Å3. There is one molecule in the asymmetric unit with the O–H bond in gauche conformation with respect to the alkyl skeleton. Packing is defined by the hydrogen bonds linking the 1-pentanol molecules along zigzag chains parallel to b.

Publisher

Cambridge University Press (CUP)

Subject

Condensed Matter Physics,Instrumentation,General Materials Science,Radiation

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