Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129354
Preview
| Coordinates | 4129354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H57 B F24 N Si2 Ti |
|---|---|
| Calculated formula | C56 H57 B F24 N Si2 Ti |
| Title of publication | Ammonia synthesis by hydrogenolysis of titanium-nitrogen bonds using proton coupled electron transfer. |
| Authors of publication | Pappas, Iraklis; Chirik, Paul J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 10 |
| Pages of publication | 3498 - 3501 |
| a | 13.9923 ± 0.0009 Å |
| b | 14.352 ± 0.0009 Å |
| c | 14.8495 ± 0.0008 Å |
| α | 96.383 ± 0.002° |
| β | 92.742 ± 0.002° |
| γ | 95.117 ± 0.002° |
| Cell volume | 2946.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.1982 |
| Weighted residual factors for all reflections included in the refinement | 0.2237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240086 (current) | 2019-11-25 | cif/ Adding structures of 4129351, 4129352, 4129353, 4129354, 4129355, 4129356, 4129357 via cif-deposit CGI script. |
4129354.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.