Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

The crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H...

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Bibliographic Details
Main Authors: Alagappa Rammohan, James A. Kaduk
Format: Article
Language:English
Published: International Union of Crystallography 2017-02-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
powder diffraction
crystal structure
density functional theory
citrate
sodium
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989017001256

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http://scripts.iucr.org/cgi-bin/paper?S2056989017001256

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