Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546039
Preview
| Coordinates | 1546039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ring |
|---|---|
| Formula | C94.67 H110.34 O17.84 |
| Calculated formula | C94.672 H110.344 O17.836 |
| Title of publication | Synthesis of [8]Cycloparaphenylene-octacarboxylates via Rh-Catalyzed Stepwise Cross-Alkyne Cyclotrimerization |
| Authors of publication | Hayase, Norihiko; Miyauchi, Yuta; Aida, Yukimasa; Sugiyama, Haruki; Uekusa, Hidehiro; Shibata, Yu; Tanaka, Ken |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 27.6554 ± 0.0005 Å |
| b | 26.5185 ± 0.0005 Å |
| c | 26.1889 ± 0.0005 Å |
| α | 90° |
| β | 94.414 ± 0.001° |
| γ | 90° |
| Cell volume | 19149.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.2138 |
| Weighted residual factors for all reflections included in the refinement | 0.2326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196697 (current) | 2017-05-18 | cif/ Adding structures of 1546039 via cif-deposit CGI script. |
1546039.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.