Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7231340
Preview
| Coordinates | 7231340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4-Bis(1-hydroxycyclopentyl)buta-1,3-diyne |
|---|---|
| Formula | C14 H18 O2 |
| Calculated formula | C14 H18 O2 |
| Title of publication | Uniaxial negative thermal expansion induced by moiety twisting in an organic crystal |
| Authors of publication | Das, Dinabandhu; Barbour, Leonard J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 35 |
| Pages of publication | 5123 |
| a | 7.0076 ± 0.0008 Å |
| b | 12.142 ± 0.0015 Å |
| c | 14.8216 ± 0.0018 Å |
| α | 90° |
| β | 97.481 ± 0.002° |
| γ | 90° |
| Cell volume | 1250.4 ± 0.3 Å3 |
| Cell temperature | 260 ± 2 K |
| Ambient diffraction temperature | 260 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231340.cif |
| 229131 | 2019-11-17 | cif/ Updating files of 7231324, 7231325, 7231326, 7231327, 7231328, 7231329, 7231330, 7231331, 7231332, 7231333, 7231334, 7231335, 7231336, 7231337, 7231338, 7231339, 7231340 Original log message: Adding full bibliography for 7231324--7231340.cif. |
7231340.cif |
| 209490 | 2018-08-09 | cif/ Adding structures of 7231324, 7231325, 7231326, 7231327, 7231328, 7231329, 7231330, 7231331, 7231332, 7231333, 7231334, 7231335, 7231336, 7231337, 7231338, 7231339, 7231340 via cif-deposit CGI script. |
7231340.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.