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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1559711.html
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.