Information card for entry 7053884

Structure parameters

• Formula: C16 H9 B F2 N2 O S
• Calculated formula: C16 H9 B F2 N2 O S
• SMILES: s1c2ccccc2[n]2[B](F)(F)N3C(=Cc12)c1ccccc1C3=O
• Title of publication: Synthesis and fluorescence properties of isoindoline‒benzazole-based boron difluoride complexes
• Authors of publication: Wang, Xiaoqing; Liu, Hou-ting; Cui, Jichun; Wu, Yanping; Lu, Hua; Lu, Jing; Liu, Zhipeng; He, Weijiang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 1277
• a: 8.6511 ± 0.0007 Å
• b: 11.6621 ± 0.0009 Å
• c: 13.9426 ± 0.0008 Å
• α: 90°
• β: 100.04 ± 0.007°
• γ: 90°
• Cell volume: 1385.13 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No