Information card for entry 1549175

Structure parameters

• Formula: C12 H8 S3
• Calculated formula: C12 H8 S3
• Title of publication: Polymorphism of terthiophene with surface confinement
• Authors of publication: Resel, Roland; Jones, Andrew O. F.; Schweicher, Guillaume; Fischer, Roland; Demitri, Nicola; Geerts, Yves Henri
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• a: 43.822 ± 0.009 Å
• b: 5.689 ± 0.001 Å
• c: 48.331 ± 0.01 Å
• α: 90°
• β: 106.79 ± 0.03°
• γ: 90°
• Cell volume: 11535 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No