Cargando…
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...
Autores principales: | , , |
---|---|
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 |
_version_ | 1782449079258710016 |
---|---|
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. |
format | Online Article Text |
id | pubmed-4992911 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT rammohanalagappa disodiumhydrogencitratesesquihydratena2hc6h5o7h2o15 AT sarjeantamya disodiumhydrogencitratesesquihydratena2hc6h5o7h2o15 AT kadukjamesa disodiumhydrogencitratesesquihydratena2hc6h5o7h2o15 |