Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511669
Preview
Coordinates | 4511669.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C149.7 H137.64 S0.12 |
---|---|
Calculated formula | C149.701 H137.64 S0.1214 |
Title of publication | Cocrystallization of C60or C70with the Bowl-Shaped Hydrocarbon Hexakis[(E)-3,3-dimethyl-1-butenyl]benzene To Form Chains of Clamshell Assemblies |
Authors of publication | Ghiassi, Kamran B.; Chen, Susanne Y.; Prinz, Peter; de Meijere, Armin; Olmstead, Marilyn M.; Balch, Alan L. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 8 |
Pages of publication | 4005 |
a | 14.6166 ± 0.0006 Å |
b | 32.4939 ± 0.0014 Å |
c | 22.8644 ± 0.0009 Å |
α | 90° |
β | 94.194 ± 0.002° |
γ | 90° |
Cell volume | 10830.4 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0792 |
Residual factor for significantly intense reflections | 0.0628 |
Weighted residual factors for significantly intense reflections | 0.1658 |
Weighted residual factors for all reflections included in the refinement | 0.1806 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4511669.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.