Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7059093
Preview
| Coordinates | 7059093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-diiodo-9-selenabicyclo[3.3.1]nonane |
|---|---|
| Formula | C8 H12 I2 Se |
| Calculated formula | C8 H12 I2 Se |
| Title of publication | First structural evidence of a Se‒Br‒Br halogen-bonded molecular complex |
| Authors of publication | Torubaev, Yury V.; Skabitskiy, Ivan V.; Pavlova, Alina V.; Pasynskii, Alexander A. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 9 |
| Pages of publication | 3606 |
| a | 13.3579 ± 0.0007 Å |
| b | 10.2925 ± 0.0005 Å |
| c | 7.8592 ± 0.0004 Å |
| α | 90° |
| β | 96.667 ± 0.001° |
| γ | 90° |
| Cell volume | 1073.22 ± 0.09 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0197 |
| Residual factor for significantly intense reflections | 0.0186 |
| Weighted residual factors for significantly intense reflections | 0.0464 |
| Weighted residual factors for all reflections included in the refinement | 0.0469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0418 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234775 (current) | 2019-11-23 | cif/ Adding structures of 7059091, 7059092, 7059093, 7059094, 7059095, 7059096 via cif-deposit CGI script. |
7059093.cif |
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.