Information card for entry 7027472

Structure parameters

• Chemical name: 4,5,-bis(methylthio)-1,3-dithiole-2-thione iodine monobromide
• Formula: C5 H6 Br I S5
• Calculated formula: C5 H6 Br I S5
• SMILES: [I](Br)[S]=C1SC(=C(S1)SC)SC
• 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: 7.5933 ± 0.0012 Å
• b: 8.601 ± 0.002 Å
• c: 10.8848 ± 0.0014 Å
• α: 110.71 ± 0.008°
• β: 91.227 ± 0.009°
• γ: 111.989 ± 0.013°
• Cell volume: 606.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.1031
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No