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Ab initio crystal structure determination of β-sodium acetate from powder data
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July 28, 2010
Abstract
The crystal structure of β-sodium acetate, NaC2H3O2, has been determined from X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine the structure. The crystal symmetry is orthorhombic (space group Pmn21, Z = 2) and the unit cell parameters are a = 3.4517(5) Å, b = 9.9123(11) Å and c = 5.1864(6) Å. Soft constraints have been applied to the molecule. The final RF value obtained was 7.5%.
Published Online: 2010-7-28
Published in Print: 1998-11-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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