Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4086380
Preview
| Coordinates | 4086380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H98 Th2 |
|---|---|
| Calculated formula | C82 H98 Th2 |
| Title of publication | Steric and Electronic Influences of Internal Alkynes on the Formation of Thorium Metallacycles: A Combined Experimental and Computational Study |
| Authors of publication | Fang, Bo; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| a | 11.211 ± 0.003 Å |
| b | 15.77 ± 0.004 Å |
| c | 19.643 ± 0.005 Å |
| α | 89.002 ± 0.004° |
| β | 81.009 ± 0.004° |
| γ | 89.823 ± 0.004° |
| Cell volume | 3429.6 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 173447 (current) | 2016-01-05 | cif/ Adding structures of 4086379, 4086380, 4086381, 4086382, 4086383, 4086384, 4086385 via cif-deposit CGI script. |
4086380.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.