Information card for entry 7059096

Structure parameters

• Chemical name: 2,6-diiodo-9-selenabicyclo[3.3.1]nonane diiodine ?
• Formula: C8 H12 I4 Se
• Calculated formula: C8 H12 I4 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: 7.7674 ± 0.0008 Å
• b: 10.2154 ± 0.001 Å
• c: 18.8296 ± 0.0019 Å
• α: 90°
• β: 101.236 ± 0.002°
• γ: 90°
• Cell volume: 1465.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No