Information card for entry 7055026

Structure parameters

• Formula: C8 H12 Br2 Se
• Calculated formula: C8 H12 Br2 Se
• SMILES: [C@@H]12[C@@H](CC[C@@H]([Se]1)[C@@H](CC2)Br)Br.[C@H]12[C@H](CC[C@H]([Se]1)[C@H](CC2)Br)Br
• Title of publication: 2,6-Dihalo-9-selenabicyclo[3.3.1]nonanes and their complexes with selenium dihalides: synthesis and structural characterisation
• Authors of publication: Potapov, Vladimir A.; Amosova, Svetlana V.; Abramova, Elena V.; Musalov, Maxim V.; Lyssenko, Konstantin A.; Finn, M. G.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 8055
• a: 12.7243 ± 0.001 Å
• b: 10.1559 ± 0.0008 Å
• c: 7.678 ± 0.0006 Å
• α: 90°
• β: 95.932 ± 0.0017°
• γ: 90°
• Cell volume: 986.89 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No