Information card for entry 2205901

Structure parameters

• Chemical name: 1,4-Bis(phenylsulfanyl)butane
• Formula: C16 H18 S2
• Calculated formula: C16 H18 S2
• SMILES: C(CSc1ccccc1)CCSc1ccccc1
• Title of publication: 1,4-Bis(phenylsulfanyl)butane
• Authors of publication: Chen, Wei; Hou, Bao-Hong; Zhou, Li-Na; Wang, Jing-Kang; Li, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1890 - o1891
• a: 5.6753 ± 0.0011 Å
• b: 7.795 ± 0.0016 Å
• c: 16.368 ± 0.003 Å
• α: 93.02 ± 0.03°
• β: 96 ± 0.03°
• γ: 90.52 ± 0.03°
• Cell volume: 719.1 ± 0.2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes