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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2012
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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. |
format | Online Article Text |
id | pubmed-3393979 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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