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Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate

The title compound, 2C(2)H(8)N(+)·C(30)H(12)N(2)O(12) (2−)·2H(2)O, comprises dimethyl­ammonium cations, 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dianions and water mol­ecules. The dianion is situate...

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Detalles Bibliográficos
Autores principales: Xu, Lan-Ping, Qin, Lan, Han, Lei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393979/
https://www.ncbi.nlm.nih.gov/pubmed/22798844
http://dx.doi.org/10.1107/S1600536812025470
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author Xu, Lan-Ping
Qin, Lan
Han, Lei
author_facet Xu, Lan-Ping
Qin, Lan
Han, Lei
author_sort Xu, Lan-Ping
collection PubMed
description The title compound, 2C(2)H(8)N(+)·C(30)H(12)N(2)O(12) (2−)·2H(2)O, comprises dimethyl­ammonium cations, 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dianions and water mol­ecules. The dianion is situated on a crystallographic inversion centre. Two very strong symmetry-restricted O⋯H⋯O hydrogen bonds are present which are situated about the crystallographic inversion centres. In one of these hydrogen bonds, the H atom is situated at its centre, while in the other one the H atom is disordered about its centre. Both H atoms are involved in the chain-like C (2) (2)(16) motif, and not in a more common motif R (2) (2)(8) that is composed of a pair of hydrogen carboxyl­ates with the H atoms situated about the centre between the pair of O atoms. In the crystal, inter­action of these hydrogen bonds results in formation of anionic layers of dianions parallel to (-111). The water mol­ecules donate their H atoms to one of two of the carboxyl­ate O atoms, forming strong hydrogen bonds. The dimethyl­ammonium donates a bifurcated hydrogen bond to an oxo group of the dianion, forming weak hydrogen bonds. All the hydrogen bonds form a three-dimensional hydrogen-bonded network.
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spelling pubmed-33939792012-07-13 Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate Xu, Lan-Ping Qin, Lan Han, Lei Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, 2C(2)H(8)N(+)·C(30)H(12)N(2)O(12) (2−)·2H(2)O, comprises dimethyl­ammonium cations, 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dianions and water mol­ecules. The dianion is situated on a crystallographic inversion centre. Two very strong symmetry-restricted O⋯H⋯O hydrogen bonds are present which are situated about the crystallographic inversion centres. In one of these hydrogen bonds, the H atom is situated at its centre, while in the other one the H atom is disordered about its centre. Both H atoms are involved in the chain-like C (2) (2)(16) motif, and not in a more common motif R (2) (2)(8) that is composed of a pair of hydrogen carboxyl­ates with the H atoms situated about the centre between the pair of O atoms. In the crystal, inter­action of these hydrogen bonds results in formation of anionic layers of dianions parallel to (-111). The water mol­ecules donate their H atoms to one of two of the carboxyl­ate O atoms, forming strong hydrogen bonds. The dimethyl­ammonium donates a bifurcated hydrogen bond to an oxo group of the dianion, forming weak hydrogen bonds. All the hydrogen bonds form a three-dimensional hydrogen-bonded network. International Union of Crystallography 2012-06-23 /pmc/articles/PMC3393979/ /pubmed/22798844 http://dx.doi.org/10.1107/S1600536812025470 Text en © Xu et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Xu, Lan-Ping
Qin, Lan
Han, Lei
Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
title Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
title_full Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
title_fullStr Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
title_full_unstemmed Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
title_short Bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
title_sort bis(dimethyl­ammonium) 3,3′-dicarb­oxy-5,5′-(5,7,12,14-tetra­oxo-6,13-diaza­tetra­cyclo­[6.6.2.0(4,16).0(11,15)]hexa­deca-1,3,8,10,15-penta­ene-6,13-di­yl)dibenzoate dihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393979/
https://www.ncbi.nlm.nih.gov/pubmed/22798844
http://dx.doi.org/10.1107/S1600536812025470
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