Information card for entry 7234128

Structure parameters

• Formula: C21 H15 B F2 N2 S
• Calculated formula: C21 H15 B F2 N2 S
• SMILES: s1c2ccccc2[n]2[B](F)(F)N(C(=Cc12)c1ccccc1)c1ccccc1
• Title of publication: Benzothiazole-enamide-based BF2 complexes: luminophores exhibiting aggregation-induced emission, tunable emission and highly efficient solid-state emission
• Authors of publication: Qingsong Liu; Xiaoqing Wang; Hui Yan; Yanping Wu; Zhenyu Li; Shuwen Gong; Peng Liu; Zhipeng Liu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 2953 - 2959
• a: 9.1766 ± 0.0009 Å
• b: 9.249 ± 0.001 Å
• c: 11.8304 ± 0.0013 Å
• α: 109.989 ± 0.01°
• β: 96.898 ± 0.009°
• γ: 99.154 ± 0.009°
• Cell volume: 914.97 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No