Information card for entry 2202254

Structure parameters

• Chemical name: 1,2-bis(benzothiazol-2-ylsulfanyl)ethane
• Formula: C16 H12 N2 S4
• Calculated formula: C16 H12 N2 S4
• SMILES: s1c2ccccc2nc1SCCSc1sc2c(n1)cccc2
• Title of publication: 1,2-Bis(benzothiazol-2-ylsulfanyl)ethane
• Authors of publication: Ruqiang Zou; Jian-Rong Li; Yan Zheng; Ruo-Hua Zhang; Xian-He Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o393 - o394
• a: 11.534 ± 0.004 Å
• b: 10.719 ± 0.004 Å
• c: 14.006 ± 0.005 Å
• α: 90°
• β: 114.029 ± 0.005°
• γ: 90°
• Cell volume: 1581.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes