Information card for entry 2228093

Structure parameters

• Chemical name: 1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
• Formula: C30 H24 N2 O2 S4
• Calculated formula: C30 H24 N2 O2 S4
• SMILES: s1c2c(nc1SCc1ccccc1OCCOc1ccccc1CSc1sc3c(n1)cccc3)cccc2
• Title of publication: 1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
• Authors of publication: Zhang, Liang-Wei; Wu, Wen-Yu; Su, Zhong-Xing; Zhang, Ai-Jiang; Liu, Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2229
• a: 9.8194 ± 0.0006 Å
• b: 10.774 ± 0.0008 Å
• c: 14.0716 ± 0.0009 Å
• α: 82.422 ± 0.001°
• β: 76.285 ± 0.001°
• γ: 68.993 ± 0.001°
• Cell volume: 1348.32 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes