Information card for entry 2022698

Structure parameters

• Chemical name: 2-Bromo-5-(4-iodophenyl)-1,3,4-thiadiazole
• Formula: C8 H4 Br I N2 S
• Calculated formula: C8 H4 Br I N2 S
• SMILES: c1(ccc(cc1)I)c1nnc(s1)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: 10.9919 ± 0.0002 Å
• b: 6.9945 ± 0.0001 Å
• c: 26.4076 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.29 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0229
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes