Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555020
Preview
| Coordinates | 1555020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5,6,15,16-Tetrahydro-5,16-epoxyhexacene |
|---|---|
| Formula | C26 H18 O |
| Calculated formula | C26 H18 O |
| SMILES | c1cccc2cc3cc4CC5=C([C@H]6c7c([C@@H]5O6)cccc7)Cc4cc3cc12 |
| Title of publication | New synthetic approaches for hexacene and its application in thin-film transistors |
| Authors of publication | Han, Jian; Liu, Xinbang; Li, Yu; Lou, Zihao; Yi, Mingdong; Kong, Huihui; Luo, Jun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2839 |
| a | 42.263 ± 0.003 Å |
| b | 7.4986 ± 0.0007 Å |
| c | 12.0012 ± 0.001 Å |
| α | 90° |
| β | 93.813 ± 0.003° |
| γ | 90° |
| Cell volume | 3794.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555020.cif |
| 238274 | 2019-11-24 | cif/ Adding structures of 1555020 via cif-deposit CGI script. |
1555020.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.