Information card for entry 7059095

Structure parameters

• Chemical name: ?2,6-dibromo-9-selenabicyclo[3.3.1]nonanebromide pentabromide
• Formula: C8 H12 Br6.5 Se
• Calculated formula: C8 H12 Br6.5 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: 16.44 ± 0.002 Å
• b: 14.832 ± 0.002 Å
• c: 13.006 ± 0.0019 Å
• α: 90°
• β: 92.048 ± 0.002°
• γ: 90°
• Cell volume: 3169.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No