Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4132842
Preview
| Coordinates | 4132842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H44 B N3 |
|---|---|
| Calculated formula | C27 H44 B N3 |
| SMILES | N1(C(=[BH]=C2N(C)C(C)=C(N2C)C)C(C)(CC1(C)C)C)c1c(C(C)C)cccc1C(C)C |
| Title of publication | Reactivity Enhancement of a Zerovalent Diboron Compound by Desymmetrization. |
| Authors of publication | Böhnke, Julian; Arrowsmith, Merle; Braunschweig, Holger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 32 |
| Pages of publication | 10368 - 10373 |
| a | 9.284 ± 0.003 Å |
| b | 10.496 ± 0.003 Å |
| c | 13.51 ± 0.004 Å |
| α | 85.852 ± 0.009° |
| β | 89.48 ± 0.02° |
| γ | 76.537 ± 0.009° |
| Cell volume | 1276.9 ± 0.7 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242734 (current) | 2019-11-26 | cif/ Adding structures of 4132842 via cif-deposit CGI script. |
4132842.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.