Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224989
Preview
Coordinates | 7224989.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H18 N6 |
---|---|
Calculated formula | C28 H18 N6 |
SMILES | C1#Cc2c(cccc2)/N=N/Nc2c(C#Cc3c(cccc3)/N=N/Nc3c1cccc3)cccc2 |
Title of publication | Polymorphism in an 18-membered macrocycle: an energetic and topological approach to understand the supramolecular structure |
Authors of publication | Martins, Marcos A. P.; Hörner, Manfredo; Beck, Johannes; Tier, Aniele Z.; Belladona, Andrei L.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Frizzo, Clarissa P. |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 21 |
Pages of publication | 3866 |
a | 11.8253 ± 0.0014 Å |
b | 6.2971 ± 0.0005 Å |
c | 15.069 ± 0.002 Å |
α | 90° |
β | 100.9 ± 0.005° |
γ | 90° |
Cell volume | 1101.9 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1892 |
Residual factor for significantly intense reflections | 0.0691 |
Weighted residual factors for significantly intense reflections | 0.1811 |
Weighted residual factors for all reflections included in the refinement | 0.2376 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
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/7224989.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.