Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551447
Preview
| Coordinates | 1551447.cif |
|---|---|
| Structure factors | 1551447.hkl |
| Original paper (by DOI) | HTML |
| Formula | C20 H10 Br4 |
|---|---|
| Calculated formula | C20 H10 Br4 |
| SMILES | BrC(=C(c1ccccc1)C#CC#CC(=C(Br)Br)c1ccccc1)Br |
| Title of publication | Polyyne formation via skeletal rearrangement induced by atomic manipulation |
| Authors of publication | Niko Pavlicek; Przemyslaw Gawel; Daniel R. Kohn; Zsolt Majzik; Yaoyao Xiong; Gerhard Meyer; Harry L. Anderson; Leo Gross |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 853 - 858 |
| a | 21.255 ± 0.0007 Å |
| b | 5.7151 ± 0.001 Å |
| c | 18.8051 ± 0.0006 Å |
| α | 90° |
| β | 124.093 ± 0.005° |
| γ | 90° |
| Cell volume | 1891.7 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for all reflections | 0.1224 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0902 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216015 (current) | 2019-06-17 | cif/ hkl/ Adding structures of 1551447 via cif-deposit CGI script. |
1551447.cif 1551447.hkl |
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.