Information card for entry 2013339

Structure parameters

• Chemical name: 2,2'-(1,2-Ethanediyldithio)bis(1,3-benzothiazole)
• Formula: C16 H12 N2 S4
• Calculated formula: C16 H12 N2 S4
• SMILES: s1c2c(nc1SCCSc1sc3c(n1)cccc3)cccc2
• Title of publication: 2,2'-(1,2-Ethanediyldithio)bis(1,3-benzothiazole)
• Authors of publication: Liu, Qingjian; Shi, Daqing; Ma, Chuanli; Pan, Fengmei; Qu, Rongjun; Yu, Kaibei; Xu, Jianhua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o219 - o220
• a: 11.513 ± 0.002 Å
• b: 10.711 ± 0.002 Å
• c: 13.998 ± 0.002 Å
• α: 90°
• β: 114.1 ± 0.01°
• γ: 90°
• Cell volume: 1575.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes