Information card for entry 2206485

Structure parameters

• Chemical name: 1,6-Bis(phenylsulfanyl)hexane
• Formula: C18 H22 S2
• Calculated formula: C18 H22 S2
• SMILES: C(CCSc1ccccc1)CCCSc1ccccc1
• Title of publication: 1,6-Bis(phenylsulfanyl)hexane
• Authors of publication: Awaleh, Mohamed Osman; Badia, Antonella; Brisse, François
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2476 - o2478
• a: 5.627 ± 0.002 Å
• b: 7.862 ± 0.003 Å
• c: 18.486 ± 0.006 Å
• α: 94.55 ± 0.03°
• β: 91.36 ± 0.03°
• γ: 90.46 ± 0.03°
• Cell volume: 815 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.663
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes