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

AuthorsRamírez Cardona, M.; Ventolà, L.; Calvet, T.; Cuevas Diarte, M. A.; Rius, Jordi ; Amigó, J. M.; Reventós, M. M.
KeywordsOrganic compounds
Crystal structure
X-ray diffraction
Space groups
Lattice constants
Hydrogen bonds
Molecular configurations
Issue DateDec-2005
PublisherAmerican Institute of Physics
CitationPowder Diffraction 20(4): 311-315 (2005)
AbstractIn 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, =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.
Description5 pages.-- PACS: 61.66.Hq; 61.50.Lt
Publisher version (URL)http://dx.doi.org/10.1154/1.2135312
Appears in Collections:(ICMAB) Artículos
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