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Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)

The crystal structure of di­ammonium potassium citrate, 2NH(4) (+)·K(+)·C(6)H(5)O(7) (3−), has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory. The KO(7) coordination polyhedra are isolated. The ammonium cations and the hydro­phobi...

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Detalles Bibliográficos
Autores principales: Patel, Nilan V., Golab, Joseph T., Kaduk, James A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462224/
https://www.ncbi.nlm.nih.gov/pubmed/36337153
http://dx.doi.org/10.1107/S2414314620006124
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author Patel, Nilan V.
Golab, Joseph T.
Kaduk, James A.
author_facet Patel, Nilan V.
Golab, Joseph T.
Kaduk, James A.
author_sort Patel, Nilan V.
collection PubMed
description The crystal structure of di­ammonium potassium citrate, 2NH(4) (+)·K(+)·C(6)H(5)O(7) (3−), has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory. The KO(7) coordination polyhedra are isolated. The ammonium cations and the hydro­phobic methyl­ene sides of the citrate anions occupy the spaces between the coordination polyhedra. Each hydrogen atom of the ammonium ions acts as a donor in a charge-assisted N—H⋯O, N—H⋯(O,O) or N—H⋯(O,O,O) hydrogen bond. There is an intra­molecular O—H⋯O hydrogen bond in the citrate anion between the hydroxide group and one of the terminal carboxyl­ate groups. [Image: see text]
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spelling pubmed-94622242022-11-04 Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7) Patel, Nilan V. Golab, Joseph T. Kaduk, James A. IUCrdata Data Reports The crystal structure of di­ammonium potassium citrate, 2NH(4) (+)·K(+)·C(6)H(5)O(7) (3−), has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory. The KO(7) coordination polyhedra are isolated. The ammonium cations and the hydro­phobic methyl­ene sides of the citrate anions occupy the spaces between the coordination polyhedra. Each hydrogen atom of the ammonium ions acts as a donor in a charge-assisted N—H⋯O, N—H⋯(O,O) or N—H⋯(O,O,O) hydrogen bond. There is an intra­molecular O—H⋯O hydrogen bond in the citrate anion between the hydroxide group and one of the terminal carboxyl­ate groups. [Image: see text] International Union of Crystallography 2020-05-12 /pmc/articles/PMC9462224/ /pubmed/36337153 http://dx.doi.org/10.1107/S2414314620006124 Text en © Patel et al. 2020 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Data Reports
Patel, Nilan V.
Golab, Joseph T.
Kaduk, James A.
Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)
title Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)
title_full Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)
title_fullStr Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)
title_full_unstemmed Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)
title_short Di­ammonium potassium citrate, (NH(4))(2)KC(6)H(5)O(7)
title_sort di­ammonium potassium citrate, (nh(4))(2)kc(6)h(5)o(7)
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462224/
https://www.ncbi.nlm.nih.gov/pubmed/36337153
http://dx.doi.org/10.1107/S2414314620006124
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