Information card for entry 7027473

Structure parameters

• Chemical name: 2-Bromo-4,5-bis(methylthio)-1,3-dithiolium tribromide, Bromine (2:1)
• Formula: C5 H6 Br5 S4
• Calculated formula: C5 H6 Br5 S4
• Title of publication: Reaction of thiones with dihalogens; comparison of the solid state structures of 4,5-bis(methylsulfanyl)-1,3-dithiole-2-thione‒diiodine, ‒dibromine and ‒iodine monobromide
• Authors of publication: Bricklebank, Neil; Skabara, Peter J.; Hibbs, David E.; Hursthouse, Michael B.; Abdul Malik, K. M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 3007
• a: 6.4872 ± 0.0006 Å
• b: 7.0403 ± 0.0009 Å
• c: 17.166 ± 0.004 Å
• α: 84.06 ± 0.01°
• β: 80.958 ± 0.009°
• γ: 69.198 ± 0.009°
• Cell volume: 722.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.1116
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No