Information card for entry 7027471

Structure parameters

• Chemical name: 4,4-bis(methylthio)-1,3-dithiole-2-thione-diiodine
• Formula: C5 H6 I2 S5
• Calculated formula: C5 H6 I2 S5
• SMILES: [I](I)[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: 9.037 ± 0.003 Å
• b: 9.606 ± 0.002 Å
• c: 13.906 ± 0.005 Å
• α: 90°
• β: 98.57 ± 0.02°
• γ: 90°
• Cell volume: 1193.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.1187
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No