Domasevitch Kostiantyn V, Degtyarenko Anna S
Inorganic Chemistry Department, National Taras Shevchenko University of Kyiv, Volodymyrska Str. 64/13, 01601 Kyiv, Ukraine.
Acta Crystallogr E Crystallogr Commun. 2020 May 5;76(Pt 6):807-810. doi: 10.1107/S2056989020005964. eCollection 2020 Jun 1.
The title compound, CH, 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.
标题化合物CH表现出乙炔基分子间异常弱的C-H⋯π氢键，相应的H⋯π间距[2.91 (2) 和3.12 (2) Å]超过正常范德华距离。这种键合补充了CH（脂肪族）⋯π型的远端接触[H⋯π = 3.12 (2)-3.14 (2) Å]以维持超分子层。标题化合物的 Hirshfeld 表面分析表明，C⋯H/H⋯C接触对晶体堆积的重要性相对有限（24.6%），而H⋯H接触的贡献较大，占整个表面的74.9%。
