Crystal structure of N,N′-didecylpyromellitic diimide
The title compound, C30H44N2O4 [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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017-06-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989017006867 |
| _version_ | 1828142729473818624 |
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| author | Hansu Im Myong Yong Choi Cheol Joo Moon Tae Ho Kim |
| author_facet | Hansu Im Myong Yong Choi Cheol Joo Moon Tae Ho Kim |
| author_sort | Hansu Im |
| collection | DOAJ |
| description | The title compound, C30H44N2O4 [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). |
| first_indexed | 2024-04-11T19:45:43Z |
| format | Article |
| id | doaj.art-25142e877969433da0fc459c4aae4fa3 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T19:45:43Z |
| publishDate | 2017-06-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-25142e877969433da0fc459c4aae4fa32022-12-22T04:06:28ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902017-06-0173683884110.1107/S2056989017006867hb7674Crystal structure of N,N′-didecylpyromellitic diimideHansu Im0Myong Yong Choi1Cheol Joo Moon2Tae Ho Kim3Department of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of KoreaDepartment of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of KoreaDepartment of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of KoreaDepartment of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of KoreaThe title compound, C30H44N2O4 [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).http://scripts.iucr.org/cgi-bin/paper?S2056989017006867crystal structuretheoretical calculationspyromellitic diimidehydrogen bond |
| spellingShingle | Hansu Im Myong Yong Choi Cheol Joo Moon Tae Ho Kim Crystal structure of N,N′-didecylpyromellitic diimide Acta Crystallographica Section E: Crystallographic Communications crystal structure theoretical calculations pyromellitic diimide hydrogen bond |
| 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 | crystal structure theoretical calculations pyromellitic diimide hydrogen bond |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989017006867 |
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