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

Published online by Cambridge University Press:  01 March 2012

M. Ramírez-Cardona,
L. Ventolà,
T. Calvet,
M. A. Cuevas-Diarte,
J. Rius,
J. M. Amigó and
M. M. Reventós
M. Ramírez-Cardona
Affiliation:
Dpt. de Cristallografia, Fac. de Geologia, Universitat de Barcelona, c/Martí-Franqués, 08028-Barcelona, Catalunya, Spain
L. Ventolà
Affiliation:
Dpt. de Cristallografia, Fac. de Geologia, Universitat de Barcelona, c/Martí-Franqués, 08028-Barcelona, Catalunya, Spain
T. Calvet
Affiliation:
Dpt. de Cristallografia, Fac. de Geologia, Universitat de Barcelona, c/Martí-Franqués, 08028-Barcelona, Catalunya, Spain
M. A. Cuevas-Diarte
Affiliation:
Dpt. de Cristallografia, Fac. de Geologia, Universitat de Barcelona, c/Martí-Franqués, 08028-Barcelona, Catalunya, Spain
J. Rius
Affiliation:
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193, Bellaterra, Catalunya, Spain
J. M. Amigó
Affiliation:
Dpt. de Geologia, Fac, de Químiques, Universitat de València, 46100 Burjassot, Spain
M. M. Reventós
Affiliation:
Dpt. de Geologia, Fac, de Químiques, Universitat de València, 46100 Burjassot, Spain
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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 P21∕c, 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.

Keywords

1-pentanolpowder X-ray diffractionPatterson-search methodcrystal structuren-alkanol

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Type
Invited Articles
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Powder Diffraction , Volume 20 , Issue 4 , December 2005, pp. 311 - 315
Copyright
Copyright © Cambridge University Press 2005

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