Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000497
Preview
| Coordinates | 8000497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,3',6,6'-tetra-n-octoxybianthrone (Twisted conformer) |
|---|---|
| Chemical name | 3,3',6,6'-tetraoctoxy-10H,10'H-[9,9'-bianthracenylidene]-10,10'-dione |
| Formula | C60 H80 O6 |
| Calculated formula | C60 H80 O6 |
| Title of publication | Biradicaloid Behavior of a Twisted Double Bond. |
| Authors of publication | Hamamoto, Yosuke; Hirao, Yasukazu; Kubo, Takashi |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 19 |
| Pages of publication | 4729 - 4734 |
| a | 6.7405 ± 0.0002 Å |
| b | 38.8619 ± 0.0013 Å |
| c | 19.7039 ± 0.0007 Å |
| α | 90° |
| β | 93.159 ± 0.003° |
| γ | 90° |
| Cell volume | 5153.6 ± 0.3 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93.15 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 | 0.1462 |
| Residual factor for significantly intense reflections | 0.1102 |
| Weighted residual factors for significantly intense reflections | 0.3056 |
| Weighted residual factors for all reflections included in the refinement | 0.3269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265762 (current) | 2021-06-04 | cif/ Updating files of 8000496, 8000497 Original log message: Adding full bibliography for 8000496--8000497.cif. |
8000497.cif |
| 265195 | 2021-05-14 | cif/ Adding structures of 8000496, 8000497 via cif-deposit CGI script. |
8000497.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.