Information card for entry 7237049

Structure parameters

• Formula: C22 H12 N2 S
• Calculated formula: C22 H12 N2 S
• 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: 8.4312 ± 0.0008 Å
• b: 9.1773 ± 0.0009 Å
• c: 10.6084 ± 0.0011 Å
• α: 83.752 ± 0.004°
• β: 69.103 ± 0.003°
• γ: 87.077 ± 0.003°
• Cell volume: 762.22 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No