Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1573687
Preview
| Coordinates | 1573687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C186 H270 N6 O25.5 Rb3 |
|---|---|
| Calculated formula | C156 H210 N6 O18 Rb3 |
| Title of publication | Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion |
| Authors of publication | Zhu, Yikun; Borstelmann, Jan; Neiß, Christian; Zheng, Wei; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 14.192 ± 0.002 Å |
| b | 23.883 ± 0.004 Å |
| c | 28.136 ± 0.005 Å |
| α | 88.137 ± 0.002° |
| β | 80.21 ± 0.003° |
| γ | 77.124 ± 0.002° |
| Cell volume | 9161 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1852 |
| Residual factor for significantly intense reflections | 0.0918 |
| Weighted residual factors for significantly intense reflections | 0.2525 |
| Weighted residual factors for all reflections included in the refinement | 0.3132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.41329 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297306 (current) | 2025-01-14 | cif/ Adding structures of 1573686, 1573687, 1573688 via cif-deposit CGI script. |
1573687.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.