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 6
Comparison between the structure refined from the NPD data at 5 K (red; outer unit cell) with the output from geometry optimization (blue; inward unit cell).

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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