Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7208374
Preview
Coordinates | 7208374.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H22 N2 O2 |
---|---|
Calculated formula | C22 H22 N2 O2 |
SMILES | c12ccc3ccc(cc3c1)OCC#CCN1CCN(CC1)CC#CCO2 |
Title of publication | An unprecedented triple helix based on the tetrameric assembly of a macrocycle driven by weak C‒H⋯π and C‒H⋯O interactions |
Authors of publication | Pang, Tao; Shang, Jie; Yang, Qin-Wan; Sun, Yu; Wu, An-Xin; Jiang, Hua |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 16 |
Pages of publication | 5170 |
a | 27.9106 ± 0.001 Å |
b | 27.9106 ± 0.001 Å |
c | 9.8447 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7669 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 88 |
Hermann-Mauguin space group symbol | I 41/a :2 |
Hall space group symbol | -I 4ad |
Residual factor for all reflections | 0.1018 |
Residual factor for significantly intense reflections | 0.0938 |
Weighted residual factors for significantly intense reflections | 0.2019 |
Weighted residual factors for all reflections included in the refinement | 0.2055 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.25 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7208374.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.