Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036465
Preview
| Coordinates | 4036465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H18 |
|---|---|
| Calculated formula | C29 H18 |
| SMILES | Cc1cc2Cc3c4c5c6c7c(ccc6cc4)ccc4ccc(c3c2c(c1)C)c5c74 |
| Title of publication | Palladium-Catalyzed Reaction of Haloarenes with Diarylethynes: Synthesis, Structural Analysis, and Properties of Methylene-Bridged Arenes. |
| Authors of publication | Lee, Che-Wei; Liu, En-Chih; Wu, Yao-Ting |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 10446 - 10456 |
| a | 13.442 ± 0.002 Å |
| b | 33.697 ± 0.006 Å |
| c | 3.8454 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1741.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234729 (current) | 2019-11-23 | cif/ Adding structures of 4036465 via cif-deposit CGI script. |
4036465.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.