Information card for entry 4512739

Structure parameters

• Formula: C8.5 H8 Br2 Cl N S2
• Calculated formula: C8.5 H8 Br2 Cl N S2
• SMILES: BrSc1sc2c([n+]1C)cccc2.[Br-].ClCCl
• 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: 8.5309 ± 0.0005 Å
• b: 11.7926 ± 0.0007 Å
• c: 13.1939 ± 0.0008 Å
• α: 69.389 ± 0.002°
• β: 81.045 ± 0.002°
• γ: 83.723 ± 0.002°
• Cell volume: 1225.09 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No