Information card for entry 7237034

Structure parameters

• Formula: C47 H37 Br2 Cl3 N2 O4 S2
• Calculated formula: C46 H36 Br2 N2 O4 S2
• Title of publication: Bromination of the benzothioxanthene Bloc: toward new π-conjugated systems for organic electronic applications
• Authors of publication: Josse, Pierre; Li, Shi; Dayneko, Sergey; Joly, Damien; Labrunie, Antoine; Dabos-Seignon, Sylvie; Allain, Magali; Siegler, Benjamin; Demadrille, Renaud; Welch, Gregory C.; Risko, Chad; Blanchard, Philippe; Cabanetos, Clément
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 761
• a: 7.5479 ± 0.0008 Å
• b: 16.635 ± 0.003 Å
• c: 16.809 ± 0.0018 Å
• α: 90°
• β: 94.163 ± 0.011°
• γ: 90°
• Cell volume: 2105 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No