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Information card for entry 7059094
Preview
| Coordinates | 7059094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-dibromo-9-selenabicyclo[3.3.1]nonane diiodine |
|---|---|
| Formula | C8 H12 Br2 I2 Se |
| Calculated formula | C8 H12 Br2 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 | 7.503 ± 0.003 Å |
| b | 10.107 ± 0.004 Å |
| c | 18.967 ± 0.007 Å |
| α | 90° |
| β | 99.587 ± 0.005° |
| γ | 90° |
| Cell volume | 1418.2 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
7059094.cif |
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