Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7101193
Preview
Coordinates | 7101193.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C88 F54 |
---|---|
Calculated formula | C88 F54 |
SMILES | C12(c3c4C5(c6c1c1C7=C2C2(c8c3c3c9c4C4(C5=C5C%10(c6c6c1C1(C%11C7(c7c2c2c8c8c3c3C9(C9(C4=C4C5(c5c%10c%10C6(C1=C1C6(C=%11c7c7c2C2(c8c8c3C3(C9=C4C4(c5c5c%10C1(c1c6c7c2c2C8(C3=C4C5(c12)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F |
Title of publication | Preparation, crystallographic characterization and theoretical study of C70(CF3)16 and C70(CF3)18 |
Authors of publication | Avdoshenko, Stanislav M.; Goryunkov, Alexey A.; Ioffe, Ilya N.; Ignat'eva, Daria V.; Sidorov, Lev N.; Pattison, Philip; Kemnitz, Erhard; Troyanov, Sergey I. |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2006 |
Journal issue | 23 |
Pages of publication | 2463 - 2465 |
a | 13.3244 ± 0.0009 Å |
b | 14.3768 ± 0.0009 Å |
c | 20.323 ± 0.001 Å |
α | 103.674 ± 0.005° |
β | 98.521 ± 0.005° |
γ | 114.658 ± 0.005° |
Cell volume | 3300.8 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 2 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1288 |
Residual factor for significantly intense reflections | 0.0808 |
Weighted residual factors for significantly intense reflections | 0.1774 |
Weighted residual factors for all reflections included in the refinement | 0.1951 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/7101193.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.