Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129367
Preview
| Coordinates | 4129367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H68 B2 Li O5 |
|---|---|
| Calculated formula | C50 H68 B2 Li O5 |
| Title of publication | A preorganized ditopic borane as highly efficient one- or two-electron trap. |
| Authors of publication | Hübner, Alexander; Kaese, Thomas; Diefenbach, Martin; Endeward, Burkhard; Bolte, Michael; Lerner, Hans-Wolfram; Holthausen, Max C.; Wagner, Matthias |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 10 |
| Pages of publication | 3705 - 3714 |
| a | 10.8223 ± 0.0006 Å |
| b | 24.5017 ± 0.0011 Å |
| c | 17.7344 ± 0.0009 Å |
| α | 90° |
| β | 104.485 ± 0.004° |
| γ | 90° |
| Cell volume | 4553.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0988 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1992 |
| Weighted residual factors for all reflections included in the refinement | 0.2138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129367.cif |
| 265216 | 2021-05-14 | cif/4/12/93/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 4129365-4129367. |
4129367.cif |
| 240094 | 2019-11-25 | cif/ Adding structures of 4129365, 4129366, 4129367 via cif-deposit CGI script. |
4129367.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.