Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1577467
Preview
| Coordinates | 1577467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306716 (current) | 2026-08-17 | cif/ Adding structures of 1577467, 1577468, 1577469, 1577470 via cif-deposit CGI script. |
1577467.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.