Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556552
Preview
| Coordinates | 1556552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31.5 H27 O2.5 |
|---|---|
| Calculated formula | C31.5 H27 O2.5 |
| SMILES | C1(/C(=C\C=C\C(c2ccccc2)(O)c2ccccc2)c2ccccc12)(c1ccccc1)O.CC(=O)C |
| Title of publication | Ruthenium-Catalyzed Dimerization of 1,1-Diphenylpropargyl Alcohol to a Hydroxybenzocyclobutene and Related Reactions |
| Authors of publication | Nguyen, H.N.; Tashima, N.; Ikariya, T.; Kuwata, S. |
| Journal of publication | Inorganics |
| Year of publication | 2017 |
| Journal volume | 5 |
| Pages of publication | 80 |
| a | 10.337 ± 0.006 Å |
| b | 10.816 ± 0.006 Å |
| c | 12.119 ± 0.007 Å |
| α | 72.216 ± 0.016° |
| β | 84.13 ± 0.02° |
| γ | 69.554 ± 0.017° |
| Cell volume | 1208.9 ± 1.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245051 (current) | 2019-12-13 | cif/ Adding structures of 1556552, 1556553 via cif-deposit CGI script. |
1556552.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.