Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517530
Preview
| Coordinates | 4517530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H96 Ni P4 |
|---|---|
| Calculated formula | C52 H96 Ni P4 |
| Title of publication | Nickel-Catalyzed Amination of Aryl Thioethers: A Combined Synthetic and Mechanistic Study |
| Authors of publication | Bismuto, Alessandro; Delcaillau, Tristan; Müller, Patrick; Morandi, Bill |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 4630 - 4639 |
| a | 12.7568 ± 0.0002 Å |
| b | 12.7744 ± 0.0002 Å |
| c | 17.1688 ± 0.0003 Å |
| α | 73.619 ± 0.002° |
| β | 89.592 ± 0.001° |
| γ | 75.811 ± 0.002° |
| Cell volume | 2596.58 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1774 |
| Weighted residual factors for all reflections included in the refinement | 0.1854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257050 (current) | 2020-10-04 | cif/ Updating files of 4517528, 4517529, 4517530, 4517531, 4517532, 4517533, 4517534 Original log message: Adding full bibliography for 4517528--4517534.cif. |
4517530.cif |
| 249865 | 2020-04-01 | cif/ Adding structures of 4517530 via cif-deposit CGI script. |
4517530.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.