Information card for entry 1577467

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: 9.3478 ± 0.002 Å
• b: 5.989 ± 0.0006 Å
• c: 5.6746 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 317.69 ± 0.1 ų
• Cell temperature: 5 K
• Ambient diffraction temperature: 5 K
• Ambient diffracton pressure: 100 kPa
• 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: 0.0357
• RFsqd: 0.24109
• Goodness-of-fit parameter for all reflections: 4.5
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.413 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No