Information card for entry 7237050

Structure parameters

• Formula: C14 H6 F6 N2 Se
• Calculated formula: C14 H6 F6 N2 Se
• Title of publication: Effective modulation of the photoluminescence properties of 2,1,3-benzothiadiazoles and 2,1,3-benzoselenadiazoles by Pd-catalyzed C–H bond arylations
• Authors of publication: Idris, Imane; Tannoux, Thibault; Derridj, Fazia; Dorcet, Vincent; Boixel, Julien; Guerchais, Veronique; Soulé, Jean-François; Doucet, Henri
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1731
• a: 35.191 ± 0.002 Å
• b: 35.191 Å
• c: 4.3928 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5440.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No