Information card for entry 4001578

Structure parameters

• Formula: C14 H8 S4
• Calculated formula: C14 H8 S4
• SMILES: c1ccsc1c1cc2c(s1)cc(s2)c1cccs1
• Title of publication: Ring Fusion Effects on the Solid-State Properties of α-Oligothiophenes
• Authors of publication: Zhang, Xinnan; Johnson, James P.; Kampf, Jeff W.; Matzger, Adam J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3470
• a: 5.7083 ± 0.0015 Å
• b: 8.616 ± 0.002 Å
• c: 13.272 ± 0.004 Å
• α: 88.226 ± 0.006°
• β: 77.637 ± 0.006°
• γ: 82.068 ± 0.006°
• Cell volume: 631.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No