Information card for entry 7059092

Structure parameters

• Chemical name: (2,6-Dibromo-9-selenabicyclo[3.3.1]nonan-9-yl)-dibromo-selenium
• Formula: C16 H24 Br6 Se3
• Calculated formula: C16 H24 Br6 Se3
• 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: 7.66 ± 0.003 Å
• b: 11.291 ± 0.004 Å
• c: 13.427 ± 0.005 Å
• α: 90°
• β: 91.695 ± 0.007°
• γ: 90°
• Cell volume: 1160.8 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No