Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4130849
Preview
| Coordinates | 4130849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 B N2 |
|---|---|
| Calculated formula | C13 H15 B N2 |
| SMILES | [BH2]1[n]2c(CN1c1ccccc1)cccc2C |
| Title of publication | Reversible Aromaticity Transfer in a Bora-Cycle: Boron-Ligand Cooperation. |
| Authors of publication | Gellrich, Urs; Diskin-Posner, Yael; Shimon, Linda J. W.; Milstein, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 40 |
| Pages of publication | 13307 - 13313 |
| a | 22.7448 ± 0.0019 Å |
| b | 6.433 ± 0.0005 Å |
| c | 16.2309 ± 0.0013 Å |
| α | 90° |
| β | 105.714 ± 0.005° |
| γ | 90° |
| Cell volume | 2286.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0929 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130849.cif |
| 241208 | 2019-11-25 | cif/ Adding structures of 4130849, 4130850 via cif-deposit CGI script. |
4130849.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.