Information card for entry 4110989

Structure parameters

• Formula: C17 H18 O2 S2
• Calculated formula: C17 H18 O2 S2
• SMILES: s1cc2CC3C4(OCCO4)C(Cc2c1)Cc1cscc1C3
• Title of publication: Stacked Conjugated Oligomers as Molecular Models to Examine Interchain Interactions in Conjugated Materials
• Authors of publication: Kurt M. Knoblock; Catherine J. Silvestri; David M. Collard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13680 - 13681
• a: 7.537 ± 0.001 Å
• b: 15.69 ± 0.002 Å
• c: 12.4552 ± 0.0016 Å
• α: 90°
• β: 100.987 ± 0.003°
• γ: 90°
• Cell volume: 1445.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No