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Information card for entry 7059091
Preview
Coordinates | 7059091.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2,6-dibromo-9-selenabicyclo[3.3.1]nonane dibromine |
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Formula | C8 H12 Br4 Se |
Calculated formula | C8 H12 Br4 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 | 7.5472 ± 0.0014 Å |
b | 7.8647 ± 0.0015 Å |
c | 11.259 ± 0.002 Å |
α | 77.095 ± 0.003° |
β | 84.024 ± 0.003° |
γ | 79.049 ± 0.003° |
Cell volume | 638.2 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1059 |
Residual factor for significantly intense reflections | 0.0843 |
Weighted residual factors for significantly intense reflections | 0.2644 |
Weighted residual factors for all reflections included in the refinement | 0.2999 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2306 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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