Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034118
Preview
Coordinates | 4034118.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H8 Br4 |
---|---|
Calculated formula | C13 H8 Br4 |
Title of publication | Bulk Inclusions of Double Pyridazine Molecular Rotors in Hexagonal Tris( o-phenylene)cyclotriphosphazene. |
Authors of publication | Kaleta, Jiří; Bastien, Guillaume; Wen, Jin; Dračínský, Martin; Tortorici, Edward; Císařová, Ivana; Beale, Paul D.; Rogers, Charles T.; Michl, Josef |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 13 |
Pages of publication | 8449 - 8467 |
a | 13.8295 ± 0.0006 Å |
b | 5.7329 ± 0.0002 Å |
c | 9.3551 ± 0.0003 Å |
α | 90° |
β | 102.868 ± 0.002° |
γ | 90° |
Cell volume | 723.07 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0229 |
Residual factor for significantly intense reflections | 0.0184 |
Weighted residual factors for significantly intense reflections | 0.0394 |
Weighted residual factors for all reflections included in the refinement | 0.0411 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/4034118.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.