Crystal structure determination of 1-pentanol from low-temperature powder diffraction data by Patterson search methods
| Autor: | José María Amigó, M. A. Cuevas-Diarte, Jordi Rius, M. M. Reventós, L. Ventolà, Marius Ramírez-Cardona, Teresa Calvet |
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| Rok vydání: | 2005 |
| Předmět: |
Radiation
Chemistry Hydrogen bond Neutron diffraction Lattice constants Space group Crystal structure Condensed Matter Physics Molecular configurations X-ray diffraction Hydrogen bonds Crystallography Lattice constant Organic compounds Crystal structures X-ray crystallography Space groups General Materials Science Instrumentation Powder diffraction Monoclinic crystal system |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 1945-7413 0885-7156 |
| DOI: | 10.1154/1.2135312 |
| Popis: | 5 pages.-- PACS: 61.66.Hq; 61.50.Lt 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, =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. |
| Databáze: | OpenAIRE |
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