Information card for entry 1577467
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| 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 Å3 |
| 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 |
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