Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212772
Preview
Coordinates | 7212772.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H42 |
---|---|
Calculated formula | C48 H42 |
SMILES | C1(=C(c2ccc(c3ccc(C(=C(c4ccc(c5ccc(C(=C(c6ccc(c7ccc1cc7)cc6)C)C)cc5)cc4)C)C)cc3)cc2)C)C |
Title of publication | Polymorphism or pseudopolymorphism of a macrocyclic compound: helical structure, layered structure and pseudorotaxane constructed by weak intermolecular interactions |
Authors of publication | Tohaya, Taichi; Katagiri, Kosuke; Katoh, Junya; Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 3493 |
a | 15.071 ± 0.017 Å |
b | 15.071 ± 0.017 Å |
c | 28.95 ± 0.04 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 5695 ± 12 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 2 |
Space group number | 169 |
Hermann-Mauguin space group symbol | P 61 |
Hall space group symbol | P 61 |
Residual factor for all reflections | 0.1078 |
Residual factor for significantly intense reflections | 0.0615 |
Weighted residual factors for significantly intense reflections | 0.1447 |
Weighted residual factors for all reflections included in the refinement | 0.1885 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
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/7212772.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.