Information card for entry 4322306

Structure parameters

• Formula: C4 H6 I2 S3
• Calculated formula: C4 H6 I2 S3
• SMILES: [I](I)[S]=C1SCCCS1
• Title of publication: Structure and Bonding of Diiodine Adducts of the Sulfur-Rich Donors 1,3-Dithiacyclohexane-2-thione (ptc) and 4,5-Ethylenedithio-1,3-dithiole-2-thione (ttb)
• Authors of publication: Francesco Bigoli; Paola Deplano; Andrea Ienco; Carlo Mealli; Maria Laura Mercuri; Maria Angela Pellinghelli; Gloria Pintus; Giuseppe Saba; Emanuele F. Trogu
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4626 - 4636
• a: 8.691 ± 0.006 Å
• b: 9.01 ± 0.006 Å
• c: 13.237 ± 0.005 Å
• α: 90°
• β: 103.43 ± 0.02°
• γ: 90°
• Cell volume: 1008.2 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.0611
• Goodness-of-fit parameter for all reflections: 0.775
• Goodness-of-fit parameter for significantly intense reflections: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKar
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No