Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125298
Preview
| Coordinates | 4125298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H11 B Cl N |
|---|---|
| Calculated formula | C10 H11 B Cl N |
| SMILES | ClB1c2c(N(C=C1C)C)cccc2 |
| Title of publication | Site-Selective and Stereoselective trans-Hydroboration of 1,3-Enynes Catalyzed by 1,4-Azaborine-Based Phosphine-Pd Complex. |
| Authors of publication | Xu, Senmiao; Zhang, Yuanzhe; Li, Bo; Liu, Shih-Yuan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 44 |
| Pages of publication | 14566 - 14569 |
| a | 7.635 ± 0.0013 Å |
| b | 9.2691 ± 0.0016 Å |
| c | 14.887 ± 0.003 Å |
| α | 89.64 ± 0.003° |
| β | 79.774 ± 0.003° |
| γ | 70.461 ± 0.003° |
| Cell volume | 975.5 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| 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. |
4125298.cif |
| 189945 | 2017-01-06 | cif/ Updating files of 4125298, 4125299, 4125300, 4125301, 4125302 Original log message: Adding full bibliography for 4125298--4125302.cif. |
4125298.cif |
| 187729 | 2016-11-02 | cif/ Adding structures of 4125298 via cif-deposit CGI script. |
4125298.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.