Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4133805
Preview
| Coordinates | 4133805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N5 |
|---|---|
| Calculated formula | C16 H19 N5 |
| SMILES | C(c1c2c(ncn1)nc[nH]2)(CCCC)(c1ccccc1)N |
| Title of publication | Electrochemical Synthesis of Hindered Primary and Secondary Amines via Proton-Coupled Electron Transfer |
| Authors of publication | Lehnherr, Dan; Lam, Yu-hong; Nicastri, Michael C.; Liu, Jinchu; Newman, Justin A.; Regalado, Erik L.; DiRocco, Daniel A.; Rovis, Tomislav |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 12.4025 ± 0.0007 Å |
| b | 8.9323 ± 0.0005 Å |
| c | 14.1616 ± 0.0008 Å |
| α | 90° |
| β | 113.249 ± 0.001° |
| γ | 90° |
| Cell volume | 1441.47 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245335 (current) | 2019-12-19 | cif/ Adding structures of 4133805 via cif-deposit CGI script. |
4133805.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.