Information card for entry 1567473

Structure parameters

• Formula: C12 H7 Br S
• Calculated formula: C12 H7 Br 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: 3.9779 ± 0.0002 Å
• b: 12.1736 ± 0.0004 Å
• c: 20.4259 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 989.13 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No