Crystal structure of di­acet­y­lene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT

Lopes Cavalcante, L.; Maynard-Casely, H.E.; Cable, M.L.; Duyker, S.G.; Fayolle, E.C.; Hodyss, R.; Kennedy, B.J.; Vu, T.H.; Ennis, C.

doi:10.1107/S2052252525010486

Figure 2
(a) Comparison between the refined structure at 5 K in the space group P2₁2₁2₁ (left) and the molecular arrangement within the space group Pnma (right). The mirror planes in the Pnma structure are shown in light blue. (b) The molecular orientation after refining the molecular positions in the Pnma structure, resulting in a twofold disordered arrangement.

IUCrJ

Volume 13| Part 1| January 2026| Pages 94-104

ISSN: 2052-2525

https://doi.org/10.1107/S2052252525010486

MATERIALS | COMPUTATION

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