Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242959
Preview
| Coordinates | 2242959.cif |
|---|---|
| Structure factors | 2242959.hkl |
| Original IUCr paper | HTML |
| Common name | Buthylene glycol difuranoate |
|---|---|
| Formula | C14 H14 O6 |
| Calculated formula | C14 H14 O6 |
| SMILES | o1c(ccc1)C(=O)OCCCCOC(=O)c1occc1 |
| Title of publication | Crystal structure of butane-1,4-diyl bis(furan-2-carboxylate) |
| Authors of publication | Hoshide, Mitsutoshi; Masu, Hyuma; Sasanuma, Yuji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 872 - 874 |
| a | 16.1298 ± 0.0017 Å |
| b | 7.8773 ± 0.0008 Å |
| c | 13.5247 ± 0.0014 Å |
| α | 90° |
| β | 123.67 ± 0.0012° |
| γ | 90° |
| Cell volume | 1430.2 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215531 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2242959 via cif-deposit CGI script. |
2242959.cif 2242959.hkl |
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.