Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1572300
Preview
| Coordinates | 1572300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 O4 |
|---|---|
| Calculated formula | C14 H14 O4 |
| SMILES | O=C(OC)C(=C/C=C/c1ccccc1)C(=O)OC |
| Title of publication | Size Reduction to Enhance Crystal-to-Liquid Phase Transition Induced by E-to-Z Photoisomerization Based on Molecular Crystals of Phenylbutadiene Ester |
| Authors of publication | Li, Yu-Hao; Cui, Min; Gong, Yi; Xu, Tian-Yi; Tong, Fei |
| Journal of publication | Materials |
| Year of publication | 2024 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3664 |
| a | 15.2382 ± 0.0005 Å |
| b | 11.8007 ± 0.0004 Å |
| c | 14.4932 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2606.19 ± 0.15 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293972 (current) | 2024-08-06 | cif/ Adding structures of 1572300 via cif-deposit CGI script. |
1572300.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.