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Crystal structure of N,N′-didecylpyromellitic diimide
The title compound, C(30)H(44)N(2)O(4) [systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5458305/ https://www.ncbi.nlm.nih.gov/pubmed/28638640 http://dx.doi.org/10.1107/S2056989017006867 |
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author | Im, Hansu Choi, Myong Yong Moon, Cheol Joo Kim, Tae Ho |
author_facet | Im, Hansu Choi, Myong Yong Moon, Cheol Joo Kim, Tae Ho |
author_sort | Im, Hansu |
collection | PubMed |
description | The title compound, C(30)H(44)N(2)O(4) [systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the molecules, which is reinforced by C—H⋯O hydrogen bonds and C—O⋯π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT). |
format | Online Article Text |
id | pubmed-5458305 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-54583052017-06-21 Crystal structure of N,N′-didecylpyromellitic diimide Im, Hansu Choi, Myong Yong Moon, Cheol Joo Kim, Tae Ho Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(30)H(44)N(2)O(4) [systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the molecules, which is reinforced by C—H⋯O hydrogen bonds and C—O⋯π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT). International Union of Crystallography 2017-05-12 /pmc/articles/PMC5458305/ /pubmed/28638640 http://dx.doi.org/10.1107/S2056989017006867 Text en © Im et al. 2017 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 Im, Hansu Choi, Myong Yong Moon, Cheol Joo Kim, Tae Ho Crystal structure of N,N′-didecylpyromellitic diimide |
title | Crystal structure of N,N′-didecylpyromellitic diimide |
title_full | Crystal structure of N,N′-didecylpyromellitic diimide |
title_fullStr | Crystal structure of N,N′-didecylpyromellitic diimide |
title_full_unstemmed | Crystal structure of N,N′-didecylpyromellitic diimide |
title_short | Crystal structure of N,N′-didecylpyromellitic diimide |
title_sort | crystal structure of n,n′-didecylpyromellitic diimide |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5458305/ https://www.ncbi.nlm.nih.gov/pubmed/28638640 http://dx.doi.org/10.1107/S2056989017006867 |
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