Information card for entry 2022696

Structure parameters

• Chemical name: 2-Bromo-5-(4-bromophenyl)-1,3,4-selenadiazole
• Formula: C8 H4 Br2 N2 Se
• Calculated formula: C8 H4 Br2 N2 Se
• SMILES: c1(ccc(cc1)Br)c1nnc([se]1)Br
• Title of publication: Competition between chalcogen and halogen bonding assessed through isostructural species
• Authors of publication: De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 11.1945 ± 0.0005 Å
• b: 7.1006 ± 0.0003 Å
• c: 25.4725 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2024.75 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes