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Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane
The title compound, C(14)H(16), exhibits exceptionally weak intermolecular C—H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7273986/ https://www.ncbi.nlm.nih.gov/pubmed/32523744 http://dx.doi.org/10.1107/S2056989020005964 |
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author | Domasevitch, Kostiantyn V. Degtyarenko, Anna S. |
author_facet | Domasevitch, Kostiantyn V. Degtyarenko, Anna S. |
author_sort | Domasevitch, Kostiantyn V. |
collection | PubMed |
description | The title compound, C(14)H(16), exhibits exceptionally weak intermolecular C—H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)–3.14 (2) Å] to sustain supramolecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C⋯H/H⋯C contacts to the crystal packing (24.6%) and a major contribution from H⋯H contacts accounting 74.9% to the entire surface. |
format | Online Article Text |
id | pubmed-7273986 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-72739862020-06-09 Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane Domasevitch, Kostiantyn V. Degtyarenko, Anna S. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(14)H(16), exhibits exceptionally weak intermolecular C—H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)–3.14 (2) Å] to sustain supramolecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C⋯H/H⋯C contacts to the crystal packing (24.6%) and a major contribution from H⋯H contacts accounting 74.9% to the entire surface. International Union of Crystallography 2020-05-05 /pmc/articles/PMC7273986/ /pubmed/32523744 http://dx.doi.org/10.1107/S2056989020005964 Text en © Domasevitch and Degtyarenko 2020 http://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.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Domasevitch, Kostiantyn V. Degtyarenko, Anna S. Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
title | Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
title_full | Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
title_short | Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
title_sort | crystal structure and hirshfeld surface analysis of 1,3-diethynyladamantane |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7273986/ https://www.ncbi.nlm.nih.gov/pubmed/32523744 http://dx.doi.org/10.1107/S2056989020005964 |
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