Information card for entry 2223553

Structure parameters

• Chemical name: 4-Bromo-5-(2-bromoethylthio)-1,3-dithiole-2-thione ?
• Formula: C5 H4 Br2 S4
• Calculated formula: C5 H4 Br2 S4
• SMILES: BrCCSC1SC(=S)SC=1Br
• Title of publication: 4-Bromo-5-[(2-bromoethyl)sulfanyl]-1,3-dithiole-2-thione
• Authors of publication: Ding, Jing-Jing; Zhang, Yong-Hua; Zhao, Bang-Tun; Qu, Gui-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2479
• a: 4.7892 ± 0.0012 Å
• b: 20.381 ± 0.005 Å
• c: 10.809 ± 0.003 Å
• α: 90°
• β: 96.922 ± 0.003°
• γ: 90°
• Cell volume: 1047.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes