Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102927
Preview
Coordinates | 4102927.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | EMS-VIII-007E |
---|---|
Chemical name | bertozzi02 |
Formula | C36 H30 F6 |
Calculated formula | C36 H30 F6 |
Title of publication | Difluorobenzocyclooctyne: Synthesis, Reactivity, and Stabilization by β-Cyclodextrin |
Authors of publication | Ellen M. Sletten; Hitomi Nakamura; John C. Jewett; Carolyn R. Bertozzi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 11799 - 11805 |
a | 10.961 ± 0.0004 Å |
b | 11.2443 ± 0.0004 Å |
c | 24.9515 ± 0.0009 Å |
α | 90.207 ± 0.002° |
β | 100.731 ± 0.002° |
γ | 115.162 ± 0.002° |
Cell volume | 2722.88 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0464 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.107 |
Weighted residual factors for all reflections included in the refinement | 0.11 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4102927.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.