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Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)

The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na(2) (+)·C(6)H(6)O(7) (2−)·1.5H(2)O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrat...

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Detalles Bibliográficos
Autores principales: Rammohan, Alagappa, Sarjeant, Amy A., Kaduk, James A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992911/
https://www.ncbi.nlm.nih.gov/pubmed/27555936
http://dx.doi.org/10.1107/S2056989016009014
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author Rammohan, Alagappa
Sarjeant, Amy A.
Kaduk, James A.
author_facet Rammohan, Alagappa
Sarjeant, Amy A.
Kaduk, James A.
author_sort Rammohan, Alagappa
collection PubMed
description The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na(2) (+)·C(6)H(6)O(7) (2−)·1.5H(2)O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four sodium cations and three water molecules. The coordination polyhedra of the cations (three with a coordination number of six, one with seven) share edges to form isolated 8-rings. The un-ionized terminal carb­oxy­lic acid groups form very strong hydrogen bonds to non-coordinating O atoms, with O⋯O distances of 2.46 Å.
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spelling pubmed-49929112016-08-23 Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5) Rammohan, Alagappa Sarjeant, Amy A. Kaduk, James A. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of disodium hydrogen citrate sesquihydrate, 2Na(2) (+)·C(6)H(6)O(7) (2−)·1.5H(2)O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. The asymmetric unit contains two independent hydrogen citrate anions, four sodium cations and three water molecules. The coordination polyhedra of the cations (three with a coordination number of six, one with seven) share edges to form isolated 8-rings. The un-ionized terminal carb­oxy­lic acid groups form very strong hydrogen bonds to non-coordinating O atoms, with O⋯O distances of 2.46 Å. International Union of Crystallography 2016-06-14 /pmc/articles/PMC4992911/ /pubmed/27555936 http://dx.doi.org/10.1107/S2056989016009014 Text en © Rammohan et al. 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Rammohan, Alagappa
Sarjeant, Amy A.
Kaduk, James A.
Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)
title Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)
title_full Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)
title_fullStr Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)
title_full_unstemmed Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)
title_short Disodium hydrogen citrate sesquihydrate, Na(2)HC(6)H(5)O(7)(H(2)O)(1.5)
title_sort disodium hydrogen citrate sesquihydrate, na(2)hc(6)h(5)o(7)(h(2)o)(1.5)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992911/
https://www.ncbi.nlm.nih.gov/pubmed/27555936
http://dx.doi.org/10.1107/S2056989016009014
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