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Ab initio crystal structure determination of β-sodium acetate from powder data
Veröffentlicht/Copyright:
28. Juli 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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Artikel in diesem Heft
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- The trigonal-to-cubic phase transition in LiNaSO4: An X-ray and calorimetric study
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- The crystal structure and crystal chemistry of Cs2ZnI4 at room temperature including a comparison with the structure type of A3BX5 (A = NH4+, Cs; B = Co, Zn, Hg; X = Cl, Br, I) compounds
- Ab initio crystal structure determination of β-sodium acetate from powder data
- Helical screw sense of peptide molecules. Diastereomeric -Pro-Ala-(Aib)4-sequences
- Structural systematics of the triorganotin carboxylates: The crystal and molecular structures of polymeric Me3Sn(O2CCH3−xClx); x = 0 – 3
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