Information card for entry 1567472

Structure parameters

• Formula: C12 H8 S
• Calculated formula: C12 H8 S
• Title of publication: Deformation-induced phosphorescence shift in a 2D elastically flexible organic single crystal: Role of chalcogen-centered weak interactions
• Authors of publication: Bhandary, Subhrajyoti; Van Deun, Rik; Kaczmarek, Anna Marta; Van Hecke, Kristof
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.7008 ± 0.0004 Å
• b: 6.01 ± 0.0003 Å
• c: 17.1614 ± 0.0009 Å
• α: 90°
• β: 93.687 ± 0.005°
• γ: 90°
• Cell volume: 895.54 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No