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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...

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Detalles Bibliográficos
Autores principales: Domasevitch, Kostiantyn V., Degtyarenko, Anna S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
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.
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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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