Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559711
Preview
| Coordinates | 1559711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 I O |
|---|---|
| Calculated formula | C17 H17 I O |
| SMILES | c1(I)c(OC)cc2cc1CCc1cc(CC2)ccc1 |
| Title of publication | Crystal Structure of <i>rac</i>-4-Iodo-5-methoxy[2.2]metacylophane; A Rare Example of a Halogenated Metacyclophane with Planar Chirality |
| Authors of publication | BLANGETTI, Marco; O’SHEA, Donal F. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2020 |
| Journal volume | 36 |
| Journal issue | 0 |
| Pages of publication | 45 - 46 |
| a | 13.569 ± 0.0002 Å |
| b | 14.2212 ± 0.0002 Å |
| c | 7.5004 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1447.33 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259631 (current) | 2020-12-06 | cif/ Adding structures of 1559711 via cif-deposit CGI script. |
1559711.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.