Information card for entry 8102282

Structure parameters

• Formula: C7 H8 Br2 S5
• Calculated formula: C7 H8 Br2 S5
• SMILES: BrCCSC1SC(=S)SC=1SCCBr
• Title of publication: Crystal structure of 4,5-bis(2-bromineethylsulfanyl)-1,3-dithiole-2-thione, C7H8Br2S5
• Authors of publication: Shi-Ju Zhao; Lian-Qing Song; Jian-Hua Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 247
• a: 5.1497 ± 0.0008 Å
• b: 10.2214 ± 0.0016 Å
• c: 26.016 ± 0.004 Å
• α: 90°
• β: 92.253 ± 0.002°
• γ: 90°
• Cell volume: 1368.3 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No