Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125509
Preview
| Coordinates | 4125509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H34 B |
|---|---|
| Calculated formula | C36 H34 B |
| Title of publication | Facile Route to Quadruply Annulated Borepins. |
| Authors of publication | Schickedanz, Kai; Radtke, Julian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2842 - 2851 |
| a | 8.8813 ± 0.001 Å |
| b | 11.36 ± 0.0014 Å |
| c | 13.4459 ± 0.0019 Å |
| α | 93.38 ± 0.011° |
| β | 97.697 ± 0.01° |
| γ | 93.021 ± 0.01° |
| Cell volume | 1339.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1338 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4125509.cif |
| 193515 | 2017-03-04 | cif/ Updating files of 4125504, 4125505, 4125506, 4125507, 4125508, 4125509 Original log message: Adding full bibliography for 4125504--4125509.cif. |
4125509.cif |
| 192563 | 2017-03-01 | cif/ Adding structures of 4125504, 4125505, 4125506, 4125507, 4125508, 4125509 via cif-deposit CGI script. |
4125509.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.