Information card for entry 7116394

Structure parameters

• Formula: C39 H34 B N3
• Calculated formula: C39 H34 B N3
• SMILES: N1([B]([n]2c(C(=C1c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1
• Title of publication: Aggregation-induced emission (AIE) of pyridyl-enamido-based organoboron luminophores
• Authors of publication: Xiaoqing Wang; Yanping Wu; Qingsong Liu; Zhenyu Li; Hui Yan; Chonglei Ji; Jicheng Duan; Zhipeng Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 784
• a: 8.621 ± 0.0009 Å
• b: 18.3501 ± 0.0019 Å
• c: 19.69 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3114.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2034
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No