Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512822
Preview
| Coordinates | 4512822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H32 B2 N2 O2 |
|---|---|
| Calculated formula | C31 H32 B2 N2 O2 |
| SMILES | N1c2c3c(NB1CC(=C(c1ccccc1)c1ccccc1)B1OC(C(O1)(C)C)(C)C)cccc3ccc2 |
| Title of publication | Regio- and Chemoselective Diboration of Allenes with Unsymmetrical Diboron: Formation of Vinyl and Allyl Boronic Acid Derivatives |
| Authors of publication | Guo, Xi; Nelson, Amanda K.; Slebodnick, Carla; Santos, Webster L. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Pages of publication | 2172 |
| a | 9.5673 ± 0.0004 Å |
| b | 12.0514 ± 0.0004 Å |
| c | 12.4802 ± 0.0005 Å |
| α | 85.896 ± 0.003° |
| β | 77.575 ± 0.003° |
| γ | 73.572 ± 0.003° |
| Cell volume | 1347.8 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512822.cif |
| 179676 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512822.cif |
| 133085 | 2015-03-06 | cif/ Adding structures of 4512822 via cif-deposit CGI script. |
4512822.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.