Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7037574
Preview
| Coordinates | 7037574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H20 B N O2 |
|---|---|
| Calculated formula | C13 H20 B N O2 |
| SMILES | O1[B]2(OCCC[NH]2CCC1)c1ccc(cc1)C |
| Title of publication | Highly nucleophilic dipropanolamine chelated boron reagents for aryl-transmetallation to iron complexes. |
| Authors of publication | Dunsford, Jay J.; Clark, Ewan R.; Ingleson, Michael J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 47 |
| Pages of publication | 20577 - 20583 |
| a | 18.416 ± 0.004 Å |
| b | 9.961 ± 0.002 Å |
| c | 13.9 ± 0.003 Å |
| α | 90° |
| β | 91.41 ± 0.03° |
| γ | 90° |
| Cell volume | 2549.1 ± 0.9 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1068 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7037574.cif |
| 170874 | 2015-12-07 | cif/ Adding structures of 7037573, 7037574, 7037575 via cif-deposit CGI script. |
7037574.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.