Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1574695
Preview
| Coordinates | 1574695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H64 Cl2 O3 |
|---|---|
| Calculated formula | C45.9999 H63.9998 Cl1.9999 O3 |
| Title of publication | Photoexcited and ground-state diradical(oid) character in a triquino[3]radialene |
| Authors of publication | Hillier, Bethany K.; de Clercq, Damon M.; Bortolussi, Stephen D. S.; Capomolla, Simona S.; Nielsen, Michael P.; Młodzikowska-Pieńko, Katarzyna; Gershoni-Poranne, Renana; Schmidt, Timothy W.; Peeks, Martin D. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 13.12 ± 0.003 Å |
| b | 14.55 ± 0.003 Å |
| c | 22.23 ± 0.004 Å |
| α | 90° |
| β | 97.27 ± 0.03° |
| γ | 90° |
| Cell volume | 4209.5 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299773 (current) | 2025-05-22 | cif/ Adding structures of 1574695 via cif-deposit CGI script. |
1574695.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.