Information card for entry 2204591

Structure parameters

• Chemical name: 1,8-Bis(phenylthio)octane
• Formula: C20 H26 S2
• Calculated formula: C20 H26 S2
• SMILES: C(CCCSc1ccccc1)CCCCSc1ccccc1
• Title of publication: 1,8-Bis(phenylsulfanyl)octane
• Authors of publication: Chen, Wei; Yin, Qiu-Xiang; Xie, Chuang; Wang, Jing-Kang; Li, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2147 - o2148
• a: 5.579 ± 0.002 Å
• b: 7.857 ± 0.003 Å
• c: 20.59 ± 0.007 Å
• α: 84.044 ± 0.005°
• β: 87.89 ± 0.006°
• γ: 89.572 ± 0.006°
• Cell volume: 897.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No