Information card for entry 4512738

Structure parameters

• Formula: C7 H5 Br2 N S2
• Calculated formula: C7 H5 Br2 N S2
• SMILES: BrSc1sc2ccccc2[nH+]1.[Br-]
• Title of publication: Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
• Authors of publication: Koskinen, Laura; Jääskeläinen, Sirpa; Hirva, Pipsa; Haukka, Matti
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1160
• a: 3.98635 ± 0.00009 Å
• b: 9.2709 ± 0.0002 Å
• c: 25.0901 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 927.26 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No