Information card for entry 7156245

Structure parameters

• Formula: C39 H26 B4 Cl2 F8 N8 O2 S2
• Calculated formula: C39 H26 B4 Cl2 F8 N8 O2 S2
• Title of publication: AIE-active boron complexes based on benzothiazole-hydrazone chelates.
• Authors of publication: Duan, Wenzeng; Liu, Qingsong; Huo, Yanmin; Cui, Jichun; Gong, Shuwen; Liu, Zhipeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 27
• Pages of publication: 4977 - 4984
• a: 10.6491 ± 0.0007 Å
• b: 22.7467 ± 0.0013 Å
• c: 17.0946 ± 0.001 Å
• α: 90°
• β: 104.248 ± 0.007°
• γ: 90°
• Cell volume: 4013.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No