Information card for entry 1577468

Structure parameters

• Common name: Diacetylene
• Chemical name: 1,3-butadiyne
• Formula: C4 H2
• Calculated formula: C4 H2
• Title of publication: Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT
• Authors of publication: Lopes Cavalcante, Larissa; Maynard-Casely, Helen E.; Cable, Morgan L.; Duyker, Samuel G.; Fayolle, Edith C.; Hodyss, Robert; Kennedy, Brendan J.; Vu, Tuan H.; Ennis, Courtney
• Journal of publication: IUCrJ
• Year of publication: 2026
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 94 - 104
• a: 9.363 ± 0.004 Å
• b: 6.0522 ± 0.0025 Å
• c: 5.7013 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 323.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Weighted residual factors for significantly intense reflections: 0.03706
• RFsqd: 0.24834
• Goodness-of-fit parameter for all reflections: 4.673
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.413 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No