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Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane.

ABSTRACT: The title compound, C₁₄H₁₆, exhibits exceptionally weak inter-molecular 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 supra-molecular 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.

SUBMITTER: Domasevitch KV

PROVIDER: S-EPMC7273986 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane.

Domasevitch Kostiantyn V KV Degtyarenko Anna S AS

Acta crystallographica. Section E, Crystallographic communications 20200505 Pt 6

The title compound, C<sub>14</sub>H<sub>16</sub>, exhibits exceptionally weak inter-molecular 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 supra-molecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C⋯H/H⋯C contacts to the crystal ...[more]

PMID: 32523744

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