Information card for entry 1567475

Structure parameters

• Formula: C12 H7 Br S
• Calculated formula: C12 H7 Br S
• SMILES: Brc1cc2c(sc3c2cccc3)cc1
• 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: 3.9868 ± 0.0003 Å
• b: 12.1976 ± 0.0007 Å
• c: 20.447 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 994.33 ± 0.11 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1245
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.294
• Weighted residual factors for all reflections included in the refinement: 0.358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No