Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513795
Preview
Coordinates | 1513795.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H31 F5 Si3 |
---|---|
Calculated formula | C21 H31 F5 Si3 |
SMILES | C1(=C([C@]2([C@@]1(CC2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F.C1(=C([C@@]2([C@]1(CC2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F |
Title of publication | A Diels-Alder super diene breaking benzene into C2H2 and C4H4 units. |
Authors of publication | Inagaki, Yusuke; Nakamoto, Masaaki; Sekiguchi, Akira |
Journal of publication | Nature communications |
Year of publication | 2014 |
Journal volume | 5 |
Pages of publication | 3018 |
a | 11.6585 ± 0.0007 Å |
b | 12.5084 ± 0.0007 Å |
c | 33.328 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4860.2 ± 0.5 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0373 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.0937 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/1513795.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.