Information card for entry 7035560

Structure parameters

• Formula: C21 H14 B F2 N O S
• Calculated formula: C21 H14 B F2 N O S
• SMILES: s1c2ccccc2[n]2[B](F)(F)OC(=C(c12)c1ccccc1)c1ccccc1
• Title of publication: AIE-active organoboron complexes with highly efficient solid-state luminescence and their application as gas sensitive materials.
• Authors of publication: Gong, Shuwen; Liu, Qingsong; Wang, Xiaoqing; Xia, Bo; Liu, Zhipeng; He, Weijiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 14063 - 14070
• a: 13.0567 ± 0.0005 Å
• b: 16.889 ± 0.0007 Å
• c: 32.3602 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7135.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No