Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4326789
Preview
Coordinates | 4326789.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H4 B F4 I O4 |
---|---|
Calculated formula | C8 H4 B F4 I O4 |
SMILES | [I]1(OB(O)c2c(F)cccc12)OC(=O)C(F)(F)F |
Title of publication | Preparation and X-ray Crystal Study of Benziodoxaborole Derivatives: New Hypervalent Iodine Heterocycles |
Authors of publication | Victor N. Nemykin; Andrey V. Maskaev; Margarita R. Geraskina; Mekhman S. Yusubov; Viktor V. Zhdankin |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 11263 - 11272 |
a | 9.0868 ± 0.0004 Å |
b | 10.372 ± 0.0005 Å |
c | 12.512 ± 0.0008 Å |
α | 77.436 ± 0.006° |
β | 81.887 ± 0.006° |
γ | 71.565 ± 0.005° |
Cell volume | 1088.59 ± 0.11 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0578 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for all reflections | 0.0941 |
Weighted residual factors for significantly intense reflections | 0.0845 |
Weighted residual factors for all reflections included in the refinement | 0.0941 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9801 |
Diffraction radiation wavelength | 0.71075 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/4326789.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.